CID 8167146

2-(2,2-dimethylpropyl)benzoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)(C)CC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H16O2/c1-12(2,3)8-9-6-4-5-7-10(9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
WZPYTOSIMXYFQL-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

192.11504 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.7
[M+Na]+ 215.10426 150.0
[M-H]- 191.10776 145.3
[M+NH4]+ 210.14886 162.0
[M+K]+ 231.07820 147.9
[M+H-H2O]+ 175.11230 137.8
[M+HCOO]- 237.11324 163.0
[M+CH3COO]- 251.12889 182.5
[M+Na-2H]- 213.08971 147.8
[M]+ 192.11449 143.3
[M]- 192.11559 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe