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]+ 231.11281 154.2
[M+Na]+ 253.09475 165.4
[M-H]- 229.09825 159.0
[M+NH4]+ 248.13935 167.0
[M+K]+ 269.06869 159.7
[M+H-H2O]+ 213.10279 146.7
[M+HCOO]- 275.10373 175.2
[M+CH3COO]- 289.11938 166.3
[M+Na-2H]- 251.08020 158.6
[M]+ 230.10498 158.7
[M]- 230.10608 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.