CID 83766

Acetoxyacetic acid

Structural Information

Molecular Formula

C₄H₆O₄

SMILES

CC(=O)OCC(=O)O

InChI

InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)

InChIKey

MLXDUYUQINCFFV-UHFFFAOYSA-N

Compound name

2-acetyloxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2871
Patents: 118.02661 Da
Monoisotopic Mass: -0.3
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]+	119.033886	119.3
[M+Na]+	141.015828	127.1
[M-H]-	117.019334	118.7
[M+NH4]+	136.060433	141.0
[M+K]+	156.989768	128.1
[M+H-H2O]+	101.023870	115.2
[M+HCOO]-	163.024811	141.7
[M+CH3COO]-	177.040461	165.6
[M+Na-2H]-	139.001276	124.5
[M]+	118.02606142	121.0
[M]-	118.02715858	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe