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]+ 233.12847 152.6
[M+Na]+ 255.11041 161.7
[M-H]- 231.11391 153.7
[M+NH4]+ 250.15501 170.4
[M+K]+ 271.08435 158.3
[M+H-H2O]+ 215.11845 145.5
[M+HCOO]- 277.11939 172.4
[M+CH3COO]- 291.13504 190.5
[M+Na-2H]- 253.09586 156.0
[M]+ 232.12064 155.8
[M]- 232.12174 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.