PubChemLite - Stk994671 (C20H16N2O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C20H16N2O5S2/c1-27-15-7-2-4-12(8-15)9-16-18(24)22(20(28)29-16)11-17(23)21-14-6-3-5-13(10-14)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-9-

InChIKey

BPLGGJBLYCNJTM-SXGWCWSVSA-N

Compound name

3-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]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]+	429.05733	198.3
[M+Na]+	451.03927	204.5
[M-H]-	427.04277	205.1
[M+NH4]+	446.08387	207.9
[M+K]+	467.01321	197.5
[M+H-H2O]+	411.04731	190.9
[M+HCOO]-	473.04825	207.5
[M+CH3COO]-	487.06390	222.6
[M+Na-2H]-	449.02472	193.6
[M]+	428.04950	200.5
[M]-	428.05060	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.05733

198.3

[M+Na]+

451.03927

204.5

[M-H]-

427.04277

205.1

[M+NH4]+

446.08387

207.9

[M+K]+

467.01321

197.5

[M+H-H2O]+

411.04731

190.9

[M+HCOO]-

473.04825

207.5

[M+CH3COO]-

487.06390

222.6

[M+Na-2H]-

449.02472

193.6

[M]+

428.04950

200.5

[M]-

428.05060

200.5

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

Stk994671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe