CID 3071897

1h-imidazole-4-carboxylic acid, 2-((4-chlorophenyl)amino)-5-methyl-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C13H14ClN3O2
SMILES
CCOC(=O)C1=C(NC(=N1)NC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C13H14ClN3O2/c1-3-19-12(18)11-8(2)15-13(17-11)16-10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKey
ZFUKQDXTYSOPQV-UHFFFAOYSA-N
Compound name
ethyl 2-(4-chloroanilino)-5-methyl-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07745 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08473 162.1
[M+Na]+ 302.06667 171.1
[M-H]- 278.07017 165.4
[M+NH4]+ 297.11127 177.3
[M+K]+ 318.04061 165.7
[M+H-H2O]+ 262.07471 154.3
[M+HCOO]- 324.07565 179.4
[M+CH3COO]- 338.09130 197.3
[M+Na-2H]- 300.05212 164.3
[M]+ 279.07690 164.6
[M]- 279.07800 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.