CID 709722

1h-benzimidazole-2-propanoic acid, b-hydroxy-, (s)-

Structural Information

Molecular Formula
C10H10N2O3
SMILES
C1=CC=C2C(=C1)NC(=N2)[C@H](CC(=O)O)O
InChI
InChI=1S/C10H10N2O3/c13-8(5-9(14)15)10-11-6-3-1-2-4-7(6)12-10/h1-4,8,13H,5H2,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKey
JXNVLFRNSKOUIE-QMMMGPOBSA-N
Compound name
(3S)-3-(1H-benzimidazol-2-yl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

206.06914 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.076416 142.5
[M+Na]+ 229.058358 150.9
[M-H]- 205.061864 141.0
[M+NH4]+ 224.102963 159.4
[M+K]+ 245.032298 147.2
[M+H-H2O]+ 189.066400 136.1
[M+HCOO]- 251.067341 160.5
[M+CH3COO]- 265.082991 177.5
[M+Na-2H]- 227.043806 147.4
[M]+ 206.06859142 142.0
[M]- 206.06968858 142.0
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.