CID 113867

Propionic acid, beta-(beta-isodurylyl)-

Structural Information

Molecular Formula
C13H16O3
SMILES
CC1=CC(=C(C(=C1)C)C(=O)C(C)C(=O)O)C
InChI
InChI=1S/C13H16O3/c1-7-5-8(2)11(9(3)6-7)12(14)10(4)13(15)16/h5-6,10H,1-4H3,(H,15,16)
InChIKey
BNXYGYJTTAFHEE-UHFFFAOYSA-N
Compound name
2-methyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 146.8
[M+Na]+ 243.099158 154.7
[M-H]- 219.102664 149.8
[M+NH4]+ 238.143763 165.1
[M+K]+ 259.073098 152.9
[M+H-H2O]+ 203.107200 141.6
[M+HCOO]- 265.108141 166.7
[M+CH3COO]- 279.123791 191.4
[M+Na-2H]- 241.084606 146.9
[M]+ 220.10939142 148.6
[M]- 220.11048858 148.6
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

No patent data available for this compound.