PubChemLite - Schembl29790599 (C21H11Cl2NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C21H11Cl2NO4S2/c22-13-4-6-16(15(23)9-13)24-19(25)18(30-21(24)29)10-14-5-7-17(28-14)11-2-1-3-12(8-11)20(26)27/h1-10H,(H,26,27)/b18-10-

InChIKey

NVAWDQNBTLPHMN-ZDLGFXPLSA-N

Compound name

3-[5-[(Z)-[3-(2,4-dichlorophenyl)-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]+	475.95793	209.7
[M+Na]+	497.93987	221.3
[M-H]-	473.94337	222.0
[M+NH4]+	492.98447	220.9
[M+K]+	513.91381	213.7
[M+H-H2O]+	457.94791	205.8
[M+HCOO]-	519.94885	211.2
[M+CH3COO]-	533.96450	219.2
[M+Na-2H]-	495.92532	201.7
[M]+	474.95010	216.5
[M]-	474.95120	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.95793

209.7

[M+Na]+

497.93987

221.3

[M-H]-

473.94337

222.0

[M+NH4]+

492.98447

220.9

[M+K]+

513.91381

213.7

[M+H-H2O]+

457.94791

205.8

[M+HCOO]-

519.94885

211.2

[M+CH3COO]-

533.96450

219.2

[M+Na-2H]-

495.92532

201.7

[M]+

474.95010

216.5

[M]-

474.95120

216.5

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

Schembl29790599

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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