CID 13953341

Benzoylmalic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₆

SMILES

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

InChI

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

InChIKey

NVPJTXMOQCANSN-UHFFFAOYSA-N

Compound name

2-benzoyloxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 238.04774 Da
Monoisotopic Mass: 0.9
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	153.7
[M-H]-	237.040464	149.2
[M+NH4]+	256.081563	163.9
[M+K]+	277.010898	153.2
[M+H-H2O]+	221.045000	142.5
[M+HCOO]-	283.045941	167.4
[M+CH3COO]-	297.061591	185.1
[M+Na-2H]-	259.022406	150.0
[M]+	238.04719142	149.4
[M]-	238.04828858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe