PubChemLite - Ziprasidone (C21H21ClN4OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54

InChI

InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

InChIKey

MVWVFYHBGMAFLY-UHFFFAOYSA-N

Compound name

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

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]+	413.11974	197.0
[M+Na]+	435.10168	207.1
[M-H]-	411.10518	202.4
[M+NH4]+	430.14628	208.7
[M+K]+	451.07562	198.3
[M+H-H2O]+	395.10972	188.0
[M+HCOO]-	457.11066	201.7
[M+CH3COO]-	471.12631	205.3
[M+Na-2H]-	433.08713	193.1
[M]+	412.11191	198.7
[M]-	412.11301	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.11974

197.0

[M+Na]+

435.10168

207.1

[M-H]-

411.10518

202.4

[M+NH4]+

430.14628

208.7

[M+K]+

451.07562

198.3

[M+H-H2O]+

395.10972

188.0

[M+HCOO]-

457.11066

201.7

[M+CH3COO]-

471.12631

205.3

[M+Na-2H]-

433.08713

193.1

[M]+

412.11191

198.7

[M]-

412.11301

198.7

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

Ziprasidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe