CID 5281928

(e,e)-2-methyl-6-oxohepta-2,4-dienol

Structural Information

Molecular Formula
C8H12O2
SMILES
C/C(=C\C=C\C(=O)C)/CO
InChI
InChI=1S/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+
InChIKey
CZHVRQOHHDVSOA-HJIKTHEYSA-N
Compound name
(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 131.0
[M+Na]+ 163.07294 137.7
[M-H]- 139.07644 129.9
[M+NH4]+ 158.11754 152.1
[M+K]+ 179.04688 136.0
[M+H-H2O]+ 123.08098 126.8
[M+HCOO]- 185.08192 151.9
[M+CH3COO]- 199.09757 172.0
[M+Na-2H]- 161.05839 134.1
[M]+ 140.08317 130.5
[M]- 140.08427 130.5
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.