CID 38

2-dehydropantoate

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
4
Annotation Hits

18
References

543
Patents

146.0579 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.06518 129.5
[M+Na]+ 169.04712 137.2
[M+NH4]+ 164.09172 134.8
[M+K]+ 185.02106 135.7
[M-H]- 145.05062 125.4
[M+Na-2H]- 167.03257 130.5
[M]+ 146.05735 128.9
[M]- 146.05845 128.9
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