CID 513899

Chembl369640

Structural Information

Molecular Formula
C16H15N3O2
SMILES
CC(C)N1C2=C(C=C(C=C2)C(=O)O)N=C1C3=CC=CC=N3
InChI
InChI=1S/C16H15N3O2/c1-10(2)19-14-7-6-11(16(20)21)9-13(14)18-15(19)12-5-3-4-8-17-12/h3-10H,1-2H3,(H,20,21)
InChIKey
YDDZHPOSPWXTJD-UHFFFAOYSA-N
Compound name
1-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.11642 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 164.5
[M+Na]+ 304.10564 174.4
[M-H]- 280.10914 168.0
[M+NH4]+ 299.15024 178.6
[M+K]+ 320.07958 169.4
[M+H-H2O]+ 264.11368 155.6
[M+HCOO]- 326.11462 183.3
[M+CH3COO]- 340.13027 176.0
[M+Na-2H]- 302.09109 167.9
[M]+ 281.11587 167.1
[M]- 281.11697 167.1
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

No patent data available for this compound.