PubChemLite - Chembl175758 (C21H19ClN2O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=C(C=CC(=C3)Cl)O

InChI

InChI=1S/C21H19ClN2O6S2/c1-28-15-6-11(7-16(29-2)19(15)30-3)8-17-20(27)24(21(31)32-17)10-18(26)23-13-9-12(22)4-5-14(13)25/h4-9,25H,10H2,1-3H3,(H,23,26)/b17-8-

InChIKey

HWJLPBJFPGOKAC-IUXPMGMMSA-N

Compound name

N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

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]+	495.04458	210.3
[M+Na]+	517.02652	218.3
[M-H]-	493.03002	217.9
[M+NH4]+	512.07112	219.0
[M+K]+	533.00046	211.0
[M+H-H2O]+	477.03456	204.0
[M+HCOO]-	539.03550	215.7
[M+CH3COO]-	553.05115	234.8
[M+Na-2H]-	515.01197	204.6
[M]+	494.03675	218.7
[M]-	494.03785	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.04458

210.3

[M+Na]+

517.02652

218.3

[M-H]-

493.03002

217.9

[M+NH4]+

512.07112

219.0

[M+K]+

533.00046

211.0

[M+H-H2O]+

477.03456

204.0

[M+HCOO]-

539.03550

215.7

[M+CH3COO]-

553.05115

234.8

[M+Na-2H]-

515.01197

204.6

[M]+

494.03675

218.7

[M]-

494.03785

218.7

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

Chembl175758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe