PubChemLite - Schembl2637955 (C18H12Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC=C(S1)C(=O)O)/C2=CSC(=C2O)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8+

InChIKey

JYODIYJKYDDIDN-ODCIPOBUSA-N

Compound name

5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic 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]+	454.96883	202.4
[M+Na]+	476.95077	211.7
[M-H]-	452.95427	212.5
[M+NH4]+	471.99537	216.1
[M+K]+	492.92471	204.5
[M+H-H2O]+	436.95881	198.6
[M+HCOO]-	498.95975	208.7
[M+CH3COO]-	512.97540	225.4
[M+Na-2H]-	474.93622	197.5
[M]+	453.96100	210.9
[M]-	453.96210	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.96883

202.4

[M+Na]+

476.95077

211.7

[M-H]-

452.95427

212.5

[M+NH4]+

471.99537

216.1

[M+K]+

492.92471

204.5

[M+H-H2O]+

436.95881

198.6

[M+HCOO]-

498.95975

208.7

[M+CH3COO]-

512.97540

225.4

[M+Na-2H]-

474.93622

197.5

[M]+

453.96100

210.9

[M]-

453.96210

210.9

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

Schembl2637955

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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