CID 6436640

Zuclopenthixol acetate

Structural Information

Molecular Formula
C24H27ClN2O2S
SMILES
CC(=O)OCCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-
InChIKey
OXAUOBQMCDIVPQ-IOXNKQMXSA-N
Compound name
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

101
Patents

442.14816 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.15544 203.8
[M+Na]+ 465.13738 209.0
[M-H]- 441.14088 207.2
[M+NH4]+ 460.18198 213.4
[M+K]+ 481.11132 201.0
[M+H-H2O]+ 425.14542 194.0
[M+HCOO]- 487.14636 206.1
[M+CH3COO]- 501.16201 210.1
[M+Na-2H]- 463.12283 202.6
[M]+ 442.14761 205.6
[M]- 442.14871 205.6
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

patents stripe