CID 356244

Nsc611399

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(C)(CCC1=NC2=CC=CC=C2N1)C(=O)O
InChI
InChI=1S/C13H16N2O2/c1-13(2,12(16)17)8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
DBJJQAYXVLLRGG-UHFFFAOYSA-N
Compound name
4-(1H-benzimidazol-2-yl)-2,2-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.12119 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 154.1
[M+Na]+ 255.11041 162.5
[M-H]- 231.11391 153.7
[M+NH4]+ 250.15501 171.0
[M+K]+ 271.08435 158.2
[M+H-H2O]+ 215.11845 147.6
[M+HCOO]- 277.11939 171.8
[M+CH3COO]- 291.13504 186.2
[M+Na-2H]- 253.09586 159.7
[M]+ 232.12064 155.1
[M]- 232.12174 155.1
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.