CID 2911125

3-(1h-1,3-benzodiazol-1-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC(CN1C=NC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C11H12N2O2/c1-8(11(14)15)6-13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKey
NIIJKDXDTQPYOQ-UHFFFAOYSA-N
Compound name
3-(benzimidazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

22
Patents

204.08987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 143.5
[M+Na]+ 227.07909 152.5
[M-H]- 203.08259 144.5
[M+NH4]+ 222.12369 162.0
[M+K]+ 243.05303 149.6
[M+H-H2O]+ 187.08713 136.5
[M+HCOO]- 249.08807 164.0
[M+CH3COO]- 263.10372 183.3
[M+Na-2H]- 225.06454 148.6
[M]+ 204.08932 145.5
[M]- 204.09042 145.5
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