CID 5280967

105688-62-8

Structural Information

Molecular Formula
C9H12O4
SMILES
CC(C)C(=O)/C=C\C=C(/C(=O)O)\O
InChI
InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3-,8-5+
InChIKey
OEUMAONYVQQDBW-HMRFFJRGSA-N
Compound name
(2E,4Z)-2-hydroxy-7-methyl-6-oxoocta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

6
Patents

184.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 140.4
[M+Na]+ 207.062778 145.9
[M-H]- 183.066284 137.8
[M+NH4]+ 202.107383 158.6
[M+K]+ 223.036718 144.5
[M+H-H2O]+ 167.070820 136.0
[M+HCOO]- 229.071761 158.1
[M+CH3COO]- 243.087411 177.6
[M+Na-2H]- 205.048226 140.0
[M]+ 184.07301142 139.3
[M]- 184.07410858 139.3
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

patents stripe