Metabolite demonomethylchlorpromazine

Name

demonomethylchlorpromazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

O1G7LW1I5H

CAS number

Not Available

Weight

Average: 304.838
Monoisotopic: 304.080096951

Chemical Formula

C₁₆H₁₇ClN₂S

InChI Key

YHFXGBOUSIKGMZ-UHFFFAOYSA-N

InChI

InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3

IUPAC Name

[3-(2-chloro-10H-phenothiazin-10-yl)propyl](methyl)amine

SMILES

CNCCCN1C2=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	splash10-0005-6190000000-7064bdabc610ca9935f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-6092000000-5c289df5ca1578655341
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-c7b0dee35ba9af31c9db
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9070000000-4ad1f5517624ad202cf4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029000000-0171f87a3b652c641647
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-1390000000-2c36d66a037424beb4d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9150000000-df5d4343e93225184b0e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.2618235	predicted	DarkChem Lite v0.1.0
[M-H]-	164.98515	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.5514235	predicted	DarkChem Lite v0.1.0
[M+H]+	167.34315	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.4859235	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.43633	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties