CID 25141045

2-hydroxy-5-methyl-6-oxohepta-2,4-dienoate

Structural Information

Molecular Formula
C8H10O4
SMILES
C/C(=C/C=C(\C(=O)O)/O)/C(=O)C
InChI
InChI=1S/C8H10O4/c1-5(6(2)9)3-4-7(10)8(11)12/h3-4,10H,1-2H3,(H,11,12)/b5-3-,7-4+
InChIKey
YKPBPIKKAGHQGF-XKSOLRDRSA-N
Compound name
(2E,4Z)-2-hydroxy-5-methyl-6-oxohepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

170.0579 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 135.7
[M+Na]+ 193.04712 141.7
[M-H]- 169.05062 133.3
[M+NH4]+ 188.09172 154.4
[M+K]+ 209.02106 140.5
[M+H-H2O]+ 153.05516 131.5
[M+HCOO]- 215.05610 153.7
[M+CH3COO]- 229.07175 174.6
[M+Na-2H]- 191.03257 135.8
[M]+ 170.05735 134.2
[M]- 170.05845 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.