Metabolite Promethazine Sulphoxide

Name

Promethazine Sulphoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

G44A4PX06U

CAS number

Not Available

Weight

Average: 300.42
Monoisotopic: 300.129634446

Chemical Formula

C₁₇H₂₀N₂OS

InChI Key

OWTCLFIFAFHQIX-UHFFFAOYSA-N

InChI

InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

IUPAC Name

10-[2-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one

SMILES

CC(CN1C2=CC=CC=C2S(=O)C2=CC=CC=C12)N(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9002000000-b5881772947a5ed666ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-469bb9f3832c3ee3b7d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052s-9032000000-050144eb8533577dce74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-3090000000-268c034f7c9afc0102ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ka-2090000000-28bb9f359655074c7922
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-0390000000-9d5e7f4eafcacb5e6aa9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.46858	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.82657	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.42601	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties