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

2566
Patents

118.02661 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.03389 119.3
[M+Na]+ 141.01583 127.1
[M-H]- 117.01933 118.7
[M+NH4]+ 136.06043 141.0
[M+K]+ 156.98977 128.1
[M+H-H2O]+ 101.02387 115.2
[M+HCOO]- 163.02481 141.7
[M+CH3COO]- 177.04046 165.6
[M+Na-2H]- 139.00128 124.5
[M]+ 118.02606 121.0
[M]- 118.02716 121.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe