CID 3060043

Ring-hydroxy chloroprothixene metabolite (hydroxylation at different positions possible)

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
2
Annotation Hits

0
References

0
Patents

331.07977 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08705 173.6
[M+Na]+ 354.06899 188.5
[M+NH4]+ 349.11359 184.0
[M+K]+ 370.04293 176.9
[M-H]- 330.07249 178.6
[M+Na-2H]- 352.05444 179.8
[M]+ 331.07922 178.1
[M]- 331.08032 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.