PubChemLite - Zuclopenthixol (C22H25ClN2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO

InChI

InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

InChIKey

WFPIAZLQTJBIFN-DVZOWYKESA-N

Compound name

2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

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]+	401.14488	192.3
[M+Na]+	423.12682	198.4
[M-H]-	399.13032	194.7
[M+NH4]+	418.17142	203.3
[M+K]+	439.10076	189.3
[M+H-H2O]+	383.13486	183.2
[M+HCOO]-	445.13580	194.6
[M+CH3COO]-	459.15145	199.2
[M+Na-2H]-	421.11227	192.6
[M]+	400.13705	191.7
[M]-	400.13815	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.14488

192.3

[M+Na]+

423.12682

198.4

[M-H]-

399.13032

194.7

[M+NH4]+

418.17142

203.3

[M+K]+

439.10076

189.3

[M+H-H2O]+

383.13486

183.2

[M+HCOO]-

445.13580

194.6

[M+CH3COO]-

459.15145

199.2

[M+Na-2H]-

421.11227

192.6

[M]+

400.13705

191.7

[M]-

400.13815

191.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Zuclopenthixol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe