CID 113867

63815-32-7

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]+ 221.11722 146.8
[M+Na]+ 243.09916 154.7
[M-H]- 219.10266 149.8
[M+NH4]+ 238.14376 165.1
[M+K]+ 259.07310 152.9
[M+H-H2O]+ 203.10720 141.6
[M+HCOO]- 265.10814 166.7
[M+CH3COO]- 279.12379 191.4
[M+Na-2H]- 241.08461 146.9
[M]+ 220.10939 148.6
[M]- 220.11049 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.