PubChemLite - 2-chloro-5-(5-{[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid (C21H11Cl2NO5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=O

InChI

InChI=1S/C21H11Cl2NO5S/c22-12-2-1-3-13(9-12)24-19(25)18(30-21(24)28)10-14-5-7-17(29-14)11-4-6-16(23)15(8-11)20(26)27/h1-10H,(H,26,27)/b18-10-

InChIKey

FMXOHDXXDBKEGV-ZDLGFXPLSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(3-chlorophenyl)-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]+	459.98078	206.1
[M+Na]+	481.96272	217.2
[M-H]-	457.96622	218.5
[M+NH4]+	477.00732	217.2
[M+K]+	497.93666	210.8
[M+H-H2O]+	441.97076	200.6
[M+HCOO]-	503.97170	212.3
[M+CH3COO]-	517.98735	216.2
[M+Na-2H]-	479.94817	199.0
[M]+	458.97295	213.2
[M]-	458.97405	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.98078

206.1

[M+Na]+

481.96272

217.2

[M-H]-

457.96622

218.5

[M+NH4]+

477.00732

217.2

[M+K]+

497.93666

210.8

[M+H-H2O]+

441.97076

200.6

[M+HCOO]-

503.97170

212.3

[M+CH3COO]-

517.98735

216.2

[M+Na-2H]-

479.94817

199.0

[M]+

458.97295

213.2

[M]-

458.97405

213.2

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

2-chloro-5-(5-{[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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