CID 3006093

Chembl539410

Structural Information

Molecular Formula
C12H12ClN3O2S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C(=O)OC
InChI
InChI=1S/C12H12ClN3O2S/c1-7-10(11(17)18-2)16(12(19)14-7)15-9-5-3-4-8(13)6-9/h3-6,15H,1-2H3,(H,14,19)
InChIKey
GHCGBWGPRJPHND-UHFFFAOYSA-N
Compound name
methyl 3-(3-chloroanilino)-5-methyl-2-sulfanylidene-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

297.03387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

literature stripe

Patent stripe

patents stripe