CID 169501905

Desmethylchlorprothixene-sulfoxide

Structural Information

Molecular Formula
C17H28ClNOS
SMILES
CNCC/C=C\1/C2CCCCC2S(=O)C3C1CC(CC3)Cl
InChI
InChI=1S/C17H28ClNOS/c1-19-10-4-6-13-14-5-2-3-7-16(14)21(20)17-9-8-12(18)11-15(13)17/h6,12,14-17,19H,2-5,7-11H2,1H3/b13-6-
InChIKey
PAXVKIFDEGAMCO-MLPAPPSSSA-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-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

329.15802 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16530 174.5
[M+Na]+ 352.14724 178.0
[M-H]- 328.15074 177.1
[M+NH4]+ 347.19184 191.7
[M+K]+ 368.12118 171.3
[M+H-H2O]+ 312.15528 169.1
[M+HCOO]- 374.15622 177.7
[M+CH3COO]- 388.17187 209.9
[M+Na-2H]- 350.13269 173.1
[M]+ 329.15747 170.0
[M]- 329.15857 170.0
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.