CID 38

4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

Structural Information

Molecular Formula
C6H10O4
SMILES
CC(C)(CO)C(=O)C(=O)O
InChI
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
InChIKey
PKVVTUWHANFMQC-UHFFFAOYSA-N
Compound name
4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

18
References

707
Patents

146.0579 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 128.4
[M+Na]+ 169.047118 135.3
[M-H]- 145.050624 126.3
[M+NH4]+ 164.091723 148.3
[M+K]+ 185.021058 135.3
[M+H-H2O]+ 129.055160 124.9
[M+HCOO]- 191.056101 147.0
[M+CH3COO]- 205.071751 170.1
[M+Na-2H]- 167.032566 132.9
[M]+ 146.05735142 128.5
[M]- 146.05844858 128.5
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