CID 3060043

Ring-hydroxy chloroprothixene metabolite

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

CN(C)CCC=C1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-7-6-13(21)11-18(15)22-17-8-5-12(19)10-16(14)17/h4-8,10-11,21H,3,9H2,1-2H3

InChIKey

WHGUGQZTJWCKGG-UHFFFAOYSA-N

Compound name

7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 331.07977 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.087046	172.5
[M+Na]+	354.068988	181.3
[M-H]-	330.072494	177.6
[M+NH4]+	349.113593	190.2
[M+K]+	370.042928	174.4
[M+H-H2O]+	314.077030	166.8
[M+HCOO]-	376.077971	183.0
[M+CH3COO]-	390.093621	183.4
[M+Na-2H]-	352.054436	175.3
[M]+	331.07922142	177.2
[M]-	331.08031858	177.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.