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]+ 311.150246 171.4
[M+Na]+ 333.132188 178.5
[M-H]- 309.135694 174.8
[M+NH4]+ 328.176793 183.2
[M+K]+ 349.106128 172.4
[M+H-H2O]+ 293.140230 161.4
[M+HCOO]- 355.141171 185.8
[M+CH3COO]- 369.156821 180.6
[M+Na-2H]- 331.117636 171.0
[M]+ 310.14242142 167.7
[M]- 310.14351858 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.