CID 3006095

Chembl555045

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂S

SMILES

CC1=C(NC(=S)N1NC2=CC(=CC=C2)Cl)C(=O)OC

InChI

InChI=1S/C12H12ClN3O2S/c1-7-10(11(17)18-2)14-12(19)16(7)15-9-5-3-4-8(13)6-9/h3-6,15H,1-2H3,(H,14,19)

InChIKey

DMVYOJSWCWFDGA-UHFFFAOYSA-N

Compound name

methyl 3-(3-chloroanilino)-4-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 297.03387 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

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]+	298.04115	164.1
[M+Na]+	320.02309	174.9
[M-H]-	296.02659	168.3
[M+NH4]+	315.06769	179.6
[M+K]+	335.99703	168.4
[M+H-H2O]+	280.03113	157.6
[M+HCOO]-	342.03207	176.8
[M+CH3COO]-	356.04772	198.5
[M+Na-2H]-	318.00854	163.3
[M]+	297.03332	168.2
[M]-	297.03442	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe