CID 18628116

2-(2,4,6-trimethylphenyl)propanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=CC(=C(C(=C1)C)C(C)C(=O)O)C
InChI
InChI=1S/C12H16O2/c1-7-5-8(2)11(9(3)6-7)10(4)12(13)14/h5-6,10H,1-4H3,(H,13,14)
InChIKey
LCRWFKPBJGFULZ-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 141.0
[M+Na]+ 215.10426 149.3
[M-H]- 191.10776 144.0
[M+NH4]+ 210.14886 160.7
[M+K]+ 231.07820 147.4
[M+H-H2O]+ 175.11230 136.0
[M+HCOO]- 237.11324 161.8
[M+CH3COO]- 251.12889 186.2
[M+Na-2H]- 213.08971 142.8
[M]+ 192.11449 142.3
[M]- 192.11559 142.3
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