CID 503944

Chembl540991

Structural Information

Molecular Formula
C17H14ClN3O2
SMILES
CC1=C(N(C=N1)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C17H14ClN3O2/c1-11-16(12-4-2-5-13(8-12)17(22)23)21(10-19-11)20-15-7-3-6-14(18)9-15/h2-10,20H,1H3,(H,22,23)
InChIKey
JLRJCTPMLDASJH-UHFFFAOYSA-N
Compound name
3-[3-(3-chloroanilino)-5-methylimidazol-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

327.07745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08473 174.2
[M+Na]+ 350.06667 183.5
[M-H]- 326.07017 180.9
[M+NH4]+ 345.11127 187.1
[M+K]+ 366.04061 176.7
[M+H-H2O]+ 310.07471 165.1
[M+HCOO]- 372.07565 191.5
[M+CH3COO]- 386.09130 185.2
[M+Na-2H]- 348.05212 175.9
[M]+ 327.07690 176.3
[M]- 327.07800 176.3
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