CID 937052

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

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC1=NC2=CC=CC=C2N1CCC(=O)O
InChI
InChI=1S/C11H12N2O2/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
ZBXHHZFMTRYXCG-UHFFFAOYSA-N
Compound name
3-(2-methylbenzimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

204.08987 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 143.1
[M+Na]+ 227.079088 153.4
[M-H]- 203.082594 144.4
[M+NH4]+ 222.123693 162.0
[M+K]+ 243.053028 149.9
[M+H-H2O]+ 187.087130 136.2
[M+HCOO]- 249.088071 164.6
[M+CH3COO]- 263.103721 183.6
[M+Na-2H]- 225.064536 148.7
[M]+ 204.08932142 146.2
[M]- 204.09041858 146.2
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