CID 491113

390811-95-7

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=COC=C4
InChI
InChI=1S/C18H18N2O3/c21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,21,22)
InChIKey
JTLQUCGDQKGJMM-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

30
Patents

310.13174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 170.1
[M+Na]+ 333.12096 177.4
[M-H]- 309.12446 178.0
[M+NH4]+ 328.16556 184.1
[M+K]+ 349.09490 173.7
[M+H-H2O]+ 293.12900 161.8
[M+HCOO]- 355.12994 187.6
[M+CH3COO]- 369.14559 181.0
[M+Na-2H]- 331.10641 170.3
[M]+ 310.13119 169.5
[M]- 310.13229 169.5
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