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
5
Annotation Hits

18
References

545
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 128.4
[M+Na]+ 169.04712 135.3
[M-H]- 145.05062 126.3
[M+NH4]+ 164.09172 148.3
[M+K]+ 185.02106 135.3
[M+H-H2O]+ 129.05516 124.9
[M+HCOO]- 191.05610 147.0
[M+CH3COO]- 205.07175 170.1
[M+Na-2H]- 167.03257 132.9
[M]+ 146.05735 128.5
[M]- 146.05845 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