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: 85
Patents: 222.0892 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.09648	148.6
[M+Na]+	245.07842	158.9
[M+NH4]+	240.12302	154.7
[M+K]+	261.05236	155.1
[M-H]-	221.08192	148.2
[M+Na-2H]-	243.06387	152.6
[M]+	222.08865	149.6
[M]-	222.08975	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe