PubChemLite - Schembl6797914 (C18H9Cl2N3O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)N2C(=C(SC2=S)C=C3C=CC(=C4N=C(C(=N4)Cl)Cl)O3)O

InChI

InChI=1S/C18H9Cl2N3O4S2/c19-13-14(20)22-15(21-13)11-6-5-10(27-11)7-12-16(24)23(18(28)29-12)9-3-1-8(2-4-9)17(25)26/h1-7,24H,(H,25,26)

InChIKey

SUDMKGPENCYEDB-UHFFFAOYSA-N

Compound name

4-[5-[[5-(4,5-dichloroimidazol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-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]+	465.94844	205.5
[M+Na]+	487.93038	220.7
[M-H]-	463.93388	216.5
[M+NH4]+	482.97498	216.3
[M+K]+	503.90432	213.1
[M+H-H2O]+	447.93842	201.9
[M+HCOO]-	509.93936	208.9
[M+CH3COO]-	523.95501	215.9
[M+Na-2H]-	485.91583	197.1
[M]+	464.94061	214.9
[M]-	464.94171	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.94844

205.5

[M+Na]+

487.93038

220.7

[M-H]-

463.93388

216.5

[M+NH4]+

482.97498

216.3

[M+K]+

503.90432

213.1

[M+H-H2O]+

447.93842

201.9

[M+HCOO]-

509.93936

208.9

[M+CH3COO]-

523.95501

215.9

[M+Na-2H]-

485.91583

197.1

[M]+

464.94061

214.9

[M]-

464.94171

214.9

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

Schembl6797914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe