CID 3890819

1101183-40-7

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCCC1=NC2=CC=CC=C2N1C(C)C(=O)O
InChI
InChI=1S/C13H16N2O2/c1-3-6-12-14-10-7-4-5-8-11(10)15(12)9(2)13(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)
InChIKey
OFYZINWGFMTKOQ-UHFFFAOYSA-N
Compound name
2-(2-propylbenzimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

232.12119 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 152.6
[M+Na]+ 255.110408 161.7
[M-H]- 231.113914 153.7
[M+NH4]+ 250.155013 170.4
[M+K]+ 271.084348 158.3
[M+H-H2O]+ 215.118450 145.5
[M+HCOO]- 277.119391 172.4
[M+CH3COO]- 291.135041 190.5
[M+Na-2H]- 253.095856 156.0
[M]+ 232.12064142 155.8
[M]- 232.12173858 155.8
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.