CID 4994109

95242-09-4

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe