CID 12514879

5717-16-8

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(CC(=O)C1=CC=C(C=C1)OC)C(=O)O
InChI
InChI=1S/C12H14O4/c1-8(12(14)15)7-11(13)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKey
NYKZHPAJYHMOLD-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

222.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.8
[M+Na]+ 245.078418 154.0
[M-H]- 221.081924 150.0
[M+NH4]+ 240.123023 165.2
[M+K]+ 261.052358 153.0
[M+H-H2O]+ 205.086460 141.8
[M+HCOO]- 267.087401 168.2
[M+CH3COO]- 281.103051 187.9
[M+Na-2H]- 243.063866 149.6
[M]+ 222.08865142 149.8
[M]- 222.08974858 149.8
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