CID 440878

(2s)-2-hydroxy-2-methyl-3-oxobutanoic acid

Structural Information

Molecular Formula
C5H8O4
SMILES
CC(=O)[C@@](C)(C(=O)O)O
InChI
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
InChIKey
NMDWGEGFJUBKLB-YFKPBYRVSA-N
Compound name
(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

72
References

3043
Patents

132.04225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.049526 123.7
[M+Na]+ 155.031468 131.0
[M-H]- 131.034974 121.8
[M+NH4]+ 150.076073 144.2
[M+K]+ 171.005408 131.2
[M+H-H2O]+ 115.039510 120.4
[M+HCOO]- 177.040451 142.7
[M+CH3COO]- 191.056101 167.0
[M+Na-2H]- 153.016916 128.7
[M]+ 132.04170142 123.4
[M]- 132.04279858 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