CID 2758622

676348-54-2

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC1=C(C=C(C=C1)C(=O)CC(=O)OC)C

InChI

InChI=1S/C12H14O3/c1-8-4-5-10(6-9(8)2)11(13)7-12(14)15-3/h4-6H,7H2,1-3H3

InChIKey

NPYPTOMABNEIIV-UHFFFAOYSA-N

Compound name

methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 206.0943 Da
Monoisotopic Mass: 2.4
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]+	207.10158	143.2
[M+Na]+	229.08352	151.3
[M-H]-	205.08702	147.3
[M+NH4]+	224.12812	162.6
[M+K]+	245.05746	150.1
[M+H-H2O]+	189.09156	137.5
[M+HCOO]-	251.09250	165.9
[M+CH3COO]-	265.10815	188.1
[M+Na-2H]-	227.06897	146.1
[M]+	206.09375	146.6
[M]-	206.09485	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe