PubChemLite - Schembl29901257 (C22H14ClNO5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C22H14ClNO5S2/c1-28-14-5-3-13(4-6-14)24-20(25)19(31-22(24)30)11-15-7-9-18(29-15)12-2-8-17(23)16(10-12)21(26)27/h2-11H,1H3,(H,26,27)/b19-11-

InChIKey

RMABOSXGNHJXSS-ODLFYWEKSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(4-methoxyphenyl)-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]+	472.00746	210.0
[M+Na]+	493.98940	220.7
[M-H]-	469.99290	222.7
[M+NH4]+	489.03400	220.7
[M+K]+	509.96334	214.1
[M+H-H2O]+	453.99744	205.3
[M+HCOO]-	515.99838	216.3
[M+CH3COO]-	530.01403	219.7
[M+Na-2H]-	491.97485	202.7
[M]+	470.99963	217.3
[M]-	471.00073	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.00746

210.0

[M+Na]+

493.98940

220.7

[M-H]-

469.99290

222.7

[M+NH4]+

489.03400

220.7

[M+K]+

509.96334

214.1

[M+H-H2O]+

453.99744

205.3

[M+HCOO]-

515.99838

216.3

[M+CH3COO]-

530.01403

219.7

[M+Na-2H]-

491.97485

202.7

[M]+

470.99963

217.3

[M]-

471.00073

217.3

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

Schembl29901257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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