CID 3871136

3-methyl-3-(4-methylphenyl)butanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=CC=C(C=C1)C(C)(C)CC(=O)O
InChI
InChI=1S/C12H16O2/c1-9-4-6-10(7-5-9)12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
LXMASNUOAKLCJK-UHFFFAOYSA-N
Compound name
3-methyl-3-(4-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

192.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.5
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 145.0
[M+NH4]+ 210.14886 161.7
[M+K]+ 231.07820 147.5
[M+H-H2O]+ 175.11230 137.5
[M+HCOO]- 237.11324 162.8
[M+CH3COO]- 251.12889 183.2
[M+Na-2H]- 213.08971 147.6
[M]+ 192.11449 143.2
[M]- 192.11559 143.2
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