CID 109074

P-anisyl acetoacetate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC(=O)CC(=O)OCC1=CC=C(C=C1)OC

InChI

InChI=1S/C12H14O4/c1-9(13)7-12(14)16-8-10-3-5-11(15-2)6-4-10/h3-6H,7-8H2,1-2H3

InChIKey

KDHRQKPVXJRBIX-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl)methyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 222.0892 Da
Monoisotopic Mass: 1.4
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	148.3
[M+Na]+	245.07842	159.6
[M+NH4]+	240.12302	155.0
[M+K]+	261.05236	154.6
[M-H]-	221.08192	148.7
[M+Na-2H]-	243.06387	153.3
[M]+	222.08865	149.8
[M]-	222.08975	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe