CID 71366161

Desmethylchlorprothixene

Structural Information

Molecular Formula
C17H16ClNS
SMILES
CNCCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C17H16ClNS/c1-19-10-4-6-13-14-5-2-3-7-16(14)20-17-9-8-12(18)11-15(13)17/h2-3,5-9,11,19H,4,10H2,1H3
InChIKey
MFNIWJBWDRDXPK-UHFFFAOYSA-N
Compound name
3-(2-chlorothioxanthen-9-ylidene)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

301.06918 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07646 164.3
[M+Na]+ 324.05840 173.3
[M-H]- 300.06190 169.2
[M+NH4]+ 319.10300 183.2
[M+K]+ 340.03234 165.4
[M+H-H2O]+ 284.06644 158.6
[M+HCOO]- 346.06738 176.0
[M+CH3COO]- 360.08303 175.7
[M+Na-2H]- 322.04385 169.1
[M]+ 301.06863 167.4
[M]- 301.06973 167.4
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.