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
2
Annotation Hits

0
References

67
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 125.1
[M+Na]+ 155.03147 133.0
[M+NH4]+ 150.07607 130.7
[M+K]+ 171.00541 131.8
[M-H]- 131.03497 121.1
[M+Na-2H]- 153.01692 126.4
[M]+ 132.04170 124.6
[M]- 132.04280 124.6
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