CID 2772206

Methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

COC1=CC=CC=C1C(=O)CC(=O)C(=O)OC

InChI

InChI=1S/C12H12O5/c1-16-11-6-4-3-5-8(11)9(13)7-10(14)12(15)17-2/h3-6H,7H2,1-2H3

InChIKey

JCPJQSOTWWRUKR-UHFFFAOYSA-N

Compound name

methyl 4-(2-methoxyphenyl)-2,4-dioxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 236.06847 Da
Monoisotopic Mass: 1.5
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]+	237.075746	148.4
[M+Na]+	259.057688	155.4
[M-H]-	235.061194	152.1
[M+NH4]+	254.102293	165.9
[M+K]+	275.031628	155.2
[M+H-H2O]+	219.065730	142.1
[M+HCOO]-	281.066671	170.8
[M+CH3COO]-	295.082321	191.1
[M+Na-2H]-	257.043136	150.9
[M]+	236.06792142	153.0
[M]-	236.06901858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe