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

125
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

literature stripe

Patent stripe

patents stripe