CID 503936

Chembl553393

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CC1=C(N(C=N1)NC2=CC(=CC=C2)Cl)C(=O)OC

InChI

InChI=1S/C12H12ClN3O2/c1-8-11(12(17)18-2)16(7-14-8)15-10-5-3-4-9(13)6-10/h3-7,15H,1-2H3

InChIKey

IIJHLPBYUWECIC-UHFFFAOYSA-N

Compound name

methyl 3-(3-chloroanilino)-5-methylimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 20
Patents: 265.0618 Da
Monoisotopic Mass: 3.8
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]+	266.06908	157.2
[M+Na]+	288.05102	167.1
[M-H]-	264.05452	162.1
[M+NH4]+	283.09562	173.7
[M+K]+	304.02496	162.8
[M+H-H2O]+	248.05906	149.3
[M+HCOO]-	310.06000	176.4
[M+CH3COO]-	324.07565	196.8
[M+Na-2H]-	286.03647	160.4
[M]+	265.06125	161.3
[M]-	265.06235	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe