PubChemLite - Schembl29901272 (C21H17ClN2O7S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=O

InChI

InChI=1S/C21H17ClN2O7S/c22-15-3-1-12(9-14(15)20(27)28)16-4-2-13(31-16)10-17-19(26)24(21(29)32-17)11-18(25)23-5-7-30-8-6-23/h1-4,9-10H,5-8,11H2,(H,27,28)/b17-10-

InChIKey

YXYXBMWEDFBFGN-YVLHZVERSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

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]+	477.05178	209.1
[M+Na]+	499.03372	215.7
[M-H]-	475.03722	220.1
[M+NH4]+	494.07832	215.4
[M+K]+	515.00766	212.7
[M+H-H2O]+	459.04176	203.1
[M+HCOO]-	521.04270	213.6
[M+CH3COO]-	535.05835	226.9
[M+Na-2H]-	497.01917	200.9
[M]+	476.04395	212.9
[M]-	476.04505	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.05178

209.1

[M+Na]+

499.03372

215.7

[M-H]-

475.03722

220.1

[M+NH4]+

494.07832

215.4

[M+K]+

515.00766

212.7

[M+H-H2O]+

459.04176

203.1

[M+HCOO]-

521.04270

213.6

[M+CH3COO]-

535.05835

226.9

[M+Na-2H]-

497.01917

200.9

[M]+

476.04395

212.9

[M]-

476.04505

212.9

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

Schembl29901272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe