CID 440248

3-hydroxy-3-methyl-2-oxobutanoic acid

Structural Information

Molecular Formula
C5H8O4
SMILES
CC(C)(C(=O)C(=O)O)O
InChI
InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
InChIKey
DNOPJXBPONYBLB-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methyl-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

217
Patents

132.04225 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 123.7
[M+Na]+ 155.03147 131.0
[M-H]- 131.03497 121.8
[M+NH4]+ 150.07607 144.2
[M+K]+ 171.00541 131.2
[M+H-H2O]+ 115.03951 120.4
[M+HCOO]- 177.04045 142.7
[M+CH3COO]- 191.05610 167.0
[M+Na-2H]- 153.01692 128.7
[M]+ 132.04170 123.4
[M]- 132.04280 123.4
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

No patent data available for this compound.