CID 440223

2-(hydroxymethyl)-4-oxobutanoate

Structural Information

Molecular Formula
C5H8O4
SMILES
C(C=O)C(CO)C(=O)O
InChI
InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)
InChIKey
QZXWGGGNYORFOK-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

132.04225 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 124.9
[M+Na]+ 155.03147 131.7
[M-H]- 131.03497 122.6
[M+NH4]+ 150.07607 145.2
[M+K]+ 171.00541 131.4
[M+H-H2O]+ 115.03951 120.7
[M+HCOO]- 177.04045 145.3
[M+CH3COO]- 191.05610 166.7
[M+Na-2H]- 153.01692 128.9
[M]+ 132.04170 125.0
[M]- 132.04280 125.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe