PubChemLite - 315235-61-1 (C18H14N2O4S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)CCN2C(=O)/C(=C/C3=CC=CS3)/SC2=S)C(=O)O

InChI

InChI=1S/C18H14N2O4S3/c21-15(19-12-4-1-3-11(9-12)17(23)24)6-7-20-16(22)14(27-18(20)25)10-13-5-2-8-26-13/h1-5,8-10H,6-7H2,(H,19,21)(H,23,24)/b14-10-

InChIKey

IITYTQXOHMKKQJ-UVTDQMKNSA-N

Compound name

3-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]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]+	419.01885	197.4
[M+Na]+	441.00079	204.6
[M-H]-	417.00429	203.8
[M+NH4]+	436.04539	209.5
[M+K]+	456.97473	196.3
[M+H-H2O]+	401.00883	192.3
[M+HCOO]-	463.00977	202.6
[M+CH3COO]-	477.02542	217.7
[M+Na-2H]-	438.98624	191.7
[M]+	418.01102	198.3
[M]-	418.01212	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.01885

197.4

[M+Na]+

441.00079

204.6

[M-H]-

417.00429

203.8

[M+NH4]+

436.04539

209.5

[M+K]+

456.97473

196.3

[M+H-H2O]+

401.00883

192.3

[M+HCOO]-

463.00977

202.6

[M+CH3COO]-

477.02542

217.7

[M+Na-2H]-

438.98624

191.7

[M]+

418.01102

198.3

[M]-

418.01212

198.3

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

315235-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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