Metabolite N-dedimethylchlorpromazine

Name

N-dedimethylchlorpromazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UWS2TA46B8

CAS number

Not Available

Weight

Average: 290.811
Monoisotopic: 290.064446887

Chemical Formula

C₁₅H₁₅ClN₂S

InChI Key

ZTQZBABFEUDZFE-UHFFFAOYSA-N

InChI

InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2

IUPAC Name

3-(2-chloro-10H-phenothiazin-10-yl)propan-1-amine

SMILES

NCCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001j-8390000000-8f38a5b037f5a46a7326
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0090000000-91c008740af41fddd5f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-dc41d20e44ca8ac0b699
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2090000000-bdea77c0c5dcb08b2d47
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-2520a7f4f08a5f4b1ea7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0390000000-cdf60bd80f0e8f74656b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9030000000-f40e5068f0cebeb8d4fb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.6414998	predicted	DarkChem Lite v0.1.0
[M-H]-	164.6301998	predicted	DarkChem Lite v0.1.0
[M-H]-	164.6414998	predicted	DarkChem Lite v0.1.0
[M-H]-	164.6301998	predicted	DarkChem Lite v0.1.0
[M-H]-	160.30437	predicted	DeepCCS 1.0 (2019)
[M-H]-	160.30437	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.1944998	predicted	DarkChem Lite v0.1.0
[M+H]+	164.6170998	predicted	DarkChem Lite v0.1.0
[M+H]+	165.1944998	predicted	DarkChem Lite v0.1.0
[M+H]+	164.6170998	predicted	DarkChem Lite v0.1.0
[M+H]+	162.66237	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.66237	predicted	DeepCCS 1.0 (2019)
[M+Na]+	164.6588998	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.4958998	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.6588998	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.4958998	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.75551	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.75551	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties