CID 28752852

3-(2-cyclopropyl-1h-1,3-benzodiazol-1-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C13H14N2O2
SMILES
C1CC1C2=NC3=CC=CC=C3N2CCC(=O)O
InChI
InChI=1S/C13H14N2O2/c16-12(17)7-8-15-11-4-2-1-3-10(11)14-13(15)9-5-6-9/h1-4,9H,5-8H2,(H,16,17)
InChIKey
BTMHLWQENPVQMQ-UHFFFAOYSA-N
Compound name
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 154.2
[M+Na]+ 253.094748 165.4
[M-H]- 229.098254 159.0
[M+NH4]+ 248.139353 167.0
[M+K]+ 269.068688 159.7
[M+H-H2O]+ 213.102790 146.7
[M+HCOO]- 275.103731 175.2
[M+CH3COO]- 289.119381 166.3
[M+Na-2H]- 251.080196 158.6
[M]+ 230.10498142 158.7
[M]- 230.10607858 158.7
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.