CID 200041

O-hydroxybenzoylpyruvic acid ethyl ester sodium salt

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1O

InChI

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

InChIKey

PSFPQJSCHOSMAE-UHFFFAOYSA-N

Compound name

ethyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 236.06847 Da
Monoisotopic Mass: 2.1
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	149.2
[M+Na]+	259.057688	155.7
[M-H]-	235.061194	151.5
[M+NH4]+	254.102293	165.9
[M+K]+	275.031628	154.7
[M+H-H2O]+	219.065730	143.1
[M+HCOO]-	281.066671	170.1
[M+CH3COO]-	295.082321	188.6
[M+Na-2H]-	257.043136	151.2
[M]+	236.06792142	151.9
[M]-	236.06901858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe