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

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]+	330.165296	174.5
[M+Na]+	352.147238	178.0
[M-H]-	328.150744	177.1
[M+NH4]+	347.191843	191.7
[M+K]+	368.121178	171.3
[M+H-H2O]+	312.155280	169.1
[M+HCOO]-	374.156221	177.7
[M+CH3COO]-	388.171871	209.9
[M+Na-2H]-	350.132686	173.1
[M]+	329.15747142	170.0
[M]-	329.15856858	170.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.