PubChemLite - Mls001212639 (C22H16N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)CC(=O)O)/SC2=S

InChI

InChI=1S/C22H16N2O6S2/c25-16(26)11-23-14-9-5-4-8-13(14)17(19(23)27)18-20(28)24(22(31)32-18)15(21(29)30)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,25,26)(H,29,30)/b18-17-

InChIKey

QGLHZICYIJSLGU-ZCXUNETKSA-N

Compound name

2-[(5Z)-5-[1-(carboxymethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic 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]+	469.05226	207.6
[M+Na]+	491.03420	214.0
[M-H]-	467.03770	213.3
[M+NH4]+	486.07880	216.8
[M+K]+	507.00814	207.9
[M+H-H2O]+	451.04224	202.9
[M+HCOO]-	513.04318	211.5
[M+CH3COO]-	527.05883	226.6
[M+Na-2H]-	489.01965	200.0
[M]+	468.04443	209.9
[M]-	468.04553	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.05226

207.6

[M+Na]+

491.03420

214.0

[M-H]-

467.03770

213.3

[M+NH4]+

486.07880

216.8

[M+K]+

507.00814

207.9

[M+H-H2O]+

451.04224

202.9

[M+HCOO]-

513.04318

211.5

[M+CH3COO]-

527.05883

226.6

[M+Na-2H]-

489.01965

200.0

[M]+

468.04443

209.9

[M]-

468.04553

209.9

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

Mls001212639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe