CID 169501888

Chlorprothixene metabolite

Structural Information

Molecular Formula
C18H30ClNO2S
SMILES
C[N+](C)(CC/C=C\1/C2CCCCC2S(=O)C3C1CC(CC3)Cl)[O-]
InChI
InChI=1S/C18H30ClNO2S/c1-20(2,21)11-5-7-14-15-6-3-4-8-17(15)23(22)18-10-9-13(19)12-16(14)18/h7,13,15-18H,3-6,8-12H2,1-2H3/b14-7-
InChIKey
HKIVTWYOXOVGKB-AUWJEWJLSA-N
Compound name
(3Z)-3-(2-chloro-10-oxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydrothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

359.16858 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.175856 182.4
[M+Na]+ 382.157798 184.4
[M-H]- 358.161304 184.6
[M+NH4]+ 377.202403 197.9
[M+K]+ 398.131738 174.0
[M+H-H2O]+ 342.165840 181.8
[M+HCOO]- 404.166781 184.2
[M+CH3COO]- 418.182431 207.7
[M+Na-2H]- 380.143246 183.4
[M]+ 359.16803142 176.4
[M]- 359.16912858 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.