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]+ 360.17586 182.4
[M+Na]+ 382.15780 184.4
[M-H]- 358.16130 184.6
[M+NH4]+ 377.20240 197.9
[M+K]+ 398.13174 174.0
[M+H-H2O]+ 342.16584 181.8
[M+HCOO]- 404.16678 184.2
[M+CH3COO]- 418.18243 207.7
[M+Na-2H]- 380.14325 183.4
[M]+ 359.16803 176.4
[M]- 359.16913 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.