Chlorpromazine_met021 (C23H28ClN2O6S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)C4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H27ClN2O6S/c1-26(2,22-20(29)18(27)19(28)21(32-22)23(30)31)11-5-10-25-14-6-3-4-7-16(14)33-17-9-8-13(24)12-15(17)25/h3-4,6-9,12,18-22,27-29H,5,10-11H2,1-2H3/p+1

InChIKey

WOWWOPLXFLBDAN-UHFFFAOYSA-O

Compound name

(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

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]+	496.142926	207.6
[M+Na]+	518.124868	211.3
[M-H]-	494.128374	210.3
[M+NH4]+	513.169473	212.9
[M+K]+	534.098808	201.7
[M+H-H2O]+	478.132910	203.5
[M+HCOO]-	540.133851	205.6
[M+CH3COO]-	554.149501	229.1
[M+Na-2H]-	516.110316	211.3
[M]+	495.13510142	209.2
[M]-	495.13619858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.142926

207.6

[M+Na]+

518.124868

211.3

[M-H]-

494.128374

210.3

[M+NH4]+

513.169473

212.9

[M+K]+

534.098808

201.7

[M+H-H2O]+

478.132910

203.5

[M+HCOO]-

540.133851

205.6

[M+CH3COO]-

554.149501

229.1

[M+Na-2H]-

516.110316

211.3

[M]+

495.13510142

209.2

[M]-

495.13619858

209.2

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

Chlorpromazine_met021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe