CID 4645809

134098-68-3

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=CC(=C(C(=C1)OC(=O)C)C(C)(C)CC(=O)O)C
InChI
InChI=1S/C15H20O4/c1-9-6-10(2)14(12(7-9)19-11(3)16)15(4,5)8-13(17)18/h6-7H,8H2,1-5H3,(H,17,18)
InChIKey
IRUYOPOSEOEWIN-UHFFFAOYSA-N
Compound name
3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

264.13617 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.7
[M+Na]+ 287.12539 166.3
[M-H]- 263.12889 161.5
[M+NH4]+ 282.16999 175.3
[M+K]+ 303.09933 164.7
[M+H-H2O]+ 247.13343 153.4
[M+HCOO]- 309.13437 177.5
[M+CH3COO]- 323.15002 198.3
[M+Na-2H]- 285.11084 159.9
[M]+ 264.13562 162.7
[M]- 264.13672 162.7
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