PubChemLite - Schembl6788899 (C22H14BrNO5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Br)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C22H14BrNO5S2/c1-28-17-8-4-13(23)10-16(17)18-9-7-15(29-18)11-19-20(25)24(22(30)31-19)14-5-2-12(3-6-14)21(26)27/h2-11H,1H3,(H,26,27)

InChIKey

ZWKXQSFYEBAYEP-UHFFFAOYSA-N

Compound name

4-[5-[[5-(5-bromo-2-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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]+	515.95698	199.5
[M+Na]+	537.93892	212.5
[M-H]-	513.94242	214.0
[M+NH4]+	532.98352	211.8
[M+K]+	553.91286	200.1
[M+H-H2O]+	497.94696	201.0
[M+HCOO]-	559.94790	208.9
[M+CH3COO]-	573.96355	211.5
[M+Na-2H]-	535.92437	195.5
[M]+	514.94915	222.7
[M]-	514.95025	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.95698

199.5

[M+Na]+

537.93892

212.5

[M-H]-

513.94242

214.0

[M+NH4]+

532.98352

211.8

[M+K]+

553.91286

200.1

[M+H-H2O]+

497.94696

201.0

[M+HCOO]-

559.94790

208.9

[M+CH3COO]-

573.96355

211.5

[M+Na-2H]-

535.92437

195.5

[M]+

514.94915

222.7

[M]-

514.95025

222.7

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

Schembl6788899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe