CID 491097

Chembl426227

Structural Information

Molecular Formula
C17H18N4O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=NC=CN4
InChI
InChI=1S/C17H18N4O2/c22-17(23)11-6-7-14-13(10-11)20-16(15-18-8-9-19-15)21(14)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,19)(H,22,23)
InChIKey
PZUNQALHXWHXJX-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.14297 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 171.4
[M+Na]+ 333.13219 178.5
[M-H]- 309.13569 174.8
[M+NH4]+ 328.17679 183.2
[M+K]+ 349.10613 172.4
[M+H-H2O]+ 293.14023 161.4
[M+HCOO]- 355.14117 185.8
[M+CH3COO]- 369.15682 180.6
[M+Na-2H]- 331.11764 171.0
[M]+ 310.14242 167.7
[M]- 310.14352 167.7
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.