CID 5064527

98841-71-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

192.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.1
[M+Na]+ 215.10426 149.2
[M-H]- 191.10776 145.4
[M+NH4]+ 210.14886 162.0
[M+K]+ 231.07820 147.6
[M+H-H2O]+ 175.11230 137.6
[M+HCOO]- 237.11324 162.8
[M+CH3COO]- 251.12889 184.7
[M+Na-2H]- 213.08971 144.8
[M]+ 192.11449 142.9
[M]- 192.11559 142.9
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