PubChemLite - Schembl29901264 (C21H11ClFNO4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H11ClFNO4S2/c22-16-6-4-11(8-15(16)20(26)27)17-7-5-14(28-17)10-18-19(25)24(21(29)30-18)13-3-1-2-12(23)9-13/h1-10H,(H,26,27)/b18-10-

InChIKey

ZDDVEKTVWSFYQX-ZDLGFXPLSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-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]+	459.98748	205.1
[M+Na]+	481.96942	216.7
[M-H]-	457.97292	216.5
[M+NH4]+	477.01402	216.3
[M+K]+	497.94336	209.0
[M+H-H2O]+	441.97746	199.6
[M+HCOO]-	503.97840	210.4
[M+CH3COO]-	517.99405	214.9
[M+Na-2H]-	479.95487	197.2
[M]+	458.97965	209.9
[M]-	458.98075	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.98748

205.1

[M+Na]+

481.96942

216.7

[M-H]-

457.97292

216.5

[M+NH4]+

477.01402

216.3

[M+K]+

497.94336

209.0

[M+H-H2O]+

441.97746

199.6

[M+HCOO]-

503.97840

210.4

[M+CH3COO]-

517.99405

214.9

[M+Na-2H]-

479.95487

197.2

[M]+

458.97965

209.9

[M]-

458.98075

209.9

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

Schembl29901264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe