CID 4994109

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

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC(C)(CC1=NC2=CC=CC=C2N1)C(=O)O
InChI
InChI=1S/C12H14N2O2/c1-12(2,11(15)16)7-10-13-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
YJOYXRINXOHSNM-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

218.10553 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 149.5
[M+Na]+ 241.09475 158.3
[M-H]- 217.09825 149.2
[M+NH4]+ 236.13935 166.9
[M+K]+ 257.06869 154.3
[M+H-H2O]+ 201.10279 143.2
[M+HCOO]- 263.10373 167.5
[M+CH3COO]- 277.11938 183.2
[M+Na-2H]- 239.08020 155.6
[M]+ 218.10498 150.2
[M]- 218.10608 150.2
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