CID 82663

4-(benzoyldioxy)-4-oxobutyric acid

Structural Information

Molecular Formula

C₁₁H₁₀O₆

SMILES

C1=CC=C(C=C1)C(=O)OOC(=O)CCC(=O)O

InChI

InChI=1S/C11H10O6/c12-9(13)6-7-10(14)16-17-11(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

InChIKey

QUZPSMZNTIBYAS-UHFFFAOYSA-N

Compound name

4-benzoylperoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 238.04774 Da
Monoisotopic Mass: 1.3
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]+	239.055016	148.6
[M+Na]+	261.036958	154.6
[M-H]-	237.040464	150.7
[M+NH4]+	256.081563	164.9
[M+K]+	277.010898	154.3
[M+H-H2O]+	221.045000	142.2
[M+HCOO]-	283.045941	170.0
[M+CH3COO]-	297.061591	185.2
[M+Na-2H]-	259.022406	151.7
[M]+	238.04719142	151.8
[M]-	238.04828858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe