CID 748256

3-(1h-1,3-benzodiazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C10H10N2O2
SMILES
C1=CC=C2C(=C1)N=CN2CCC(=O)O
InChI
InChI=1S/C10H10N2O2/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2,(H,13,14)
InChIKey
XKGRXBQGCQJOHQ-UHFFFAOYSA-N
Compound name
3-(benzimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

196
Patents

190.07423 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08151 138.5
[M+Na]+ 213.06345 148.3
[M-H]- 189.06695 139.6
[M+NH4]+ 208.10805 157.7
[M+K]+ 229.03739 145.1
[M+H-H2O]+ 173.07149 131.5
[M+HCOO]- 235.07243 160.3
[M+CH3COO]- 249.08808 179.4
[M+Na-2H]- 211.04890 145.4
[M]+ 190.07368 140.8
[M]- 190.07478 140.8
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

patents stripe