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
2
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]+ 133.049526 124.9
[M+Na]+ 155.031468 131.7
[M-H]- 131.034974 122.6
[M+NH4]+ 150.076073 145.2
[M+K]+ 171.005408 131.4
[M+H-H2O]+ 115.039510 120.7
[M+HCOO]- 177.040451 145.3
[M+CH3COO]- 191.056101 166.7
[M+Na-2H]- 153.016916 128.9
[M]+ 132.04170142 125.0
[M]- 132.04279858 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