CID 503943

Chembl552148

Structural Information

Molecular Formula
C18H16ClN3O2
SMILES
CC1=C(N(C=N1)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)C(=O)OC
InChI
InChI=1S/C18H16ClN3O2/c1-12-17(13-5-3-6-14(9-13)18(23)24-2)22(11-20-12)21-16-8-4-7-15(19)10-16/h3-11,21H,1-2H3
InChIKey
WQHLLWGLZJNLMV-UHFFFAOYSA-N
Compound name
methyl 3-[3-(3-chloroanilino)-5-methylimidazol-4-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

341.0931 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10038 179.1
[M+Na]+ 364.08232 188.5
[M-H]- 340.08582 186.9
[M+NH4]+ 359.12692 192.2
[M+K]+ 380.05626 182.3
[M+H-H2O]+ 324.09036 169.4
[M+HCOO]- 386.09130 197.5
[M+CH3COO]- 400.10695 190.3
[M+Na-2H]- 362.06777 180.6
[M]+ 341.09255 183.3
[M]- 341.09365 183.3
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