CID 3061573

4-(2-(4-chlorophenyl)-3-(1h-imidazol-1-yl)oxiranyl)benzoic acid

Structural Information

Molecular Formula
C18H13ClN2O3
SMILES
C1=CC(=CC=C1C(=O)O)C2(C(O2)N3C=CN=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H13ClN2O3/c19-15-7-5-14(6-8-15)18(17(24-18)21-10-9-20-11-21)13-3-1-12(2-4-13)16(22)23/h1-11,17H,(H,22,23)
InChIKey
YFMRQHZBFIVEBI-UHFFFAOYSA-N
Compound name
4-[2-(4-chlorophenyl)-3-imidazol-1-yloxiran-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

340.06146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06874 174.0
[M+Na]+ 363.05068 185.1
[M-H]- 339.05418 184.4
[M+NH4]+ 358.09528 182.2
[M+K]+ 379.02462 180.3
[M+H-H2O]+ 323.05872 165.7
[M+HCOO]- 385.05966 189.6
[M+CH3COO]- 399.07531 185.1
[M+Na-2H]- 361.03613 177.2
[M]+ 340.06091 179.9
[M]- 340.06201 179.9
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

patents stripe