CID 91820579

4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoic acid

Structural Information

Molecular Formula
C7H8O5
SMILES
CC(C=O)C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-4,10H,1H3,(H,11,12)/b6-2-
InChIKey
CTJVIMRPHWLBSU-KXFIGUGUSA-N
Compound name
(Z)-2-hydroxy-5-methyl-4,6-dioxohex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

172.03717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.044446 133.4
[M+Na]+ 195.026388 139.5
[M-H]- 171.029894 131.0
[M+NH4]+ 190.070993 151.8
[M+K]+ 211.000328 139.1
[M+H-H2O]+ 155.034430 129.0
[M+HCOO]- 217.035371 151.9
[M+CH3COO]- 231.051021 174.4
[M+Na-2H]- 193.011836 134.1
[M]+ 172.03662142 133.0
[M]- 172.03771858 133.0
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

No patent data available for this compound.