CID 513908

Chembl174053

Structural Information

Molecular Formula
C21H20N2O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N2O3/c24-19(14-7-3-1-4-8-14)20-22-17-13-15(21(25)26)11-12-18(17)23(20)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,25,26)
InChIKey
WOILRKOBFRPLGV-UHFFFAOYSA-N
Compound name
2-benzoyl-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.1474 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15468 181.7
[M+Na]+ 371.13662 187.4
[M-H]- 347.14012 188.1
[M+NH4]+ 366.18122 193.1
[M+K]+ 387.11056 181.7
[M+H-H2O]+ 331.14466 171.6
[M+HCOO]- 393.14560 197.3
[M+CH3COO]- 407.16125 190.7
[M+Na-2H]- 369.12207 181.7
[M]+ 348.14685 179.1
[M]- 348.14795 179.1
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

No patent data available for this compound.