PubChemLite - Schembl30477056 (C21H11Cl2NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S)Cl

InChI

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

InChIKey

QXAJHALSQOKGKD-ZDLGFXPLSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(4-chlorophenyl)-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.

Schembl30477056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe