CID 5352874

1,5-octadien-3-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC/C=C/CC(=O)C=C
InChI
InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+
InChIKey
VWYBQOFZVSNDAW-AATRIKPKSA-N
Compound name
(5E)-octa-1,5-dien-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

261
Patents

124.08881 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.096086 126.4
[M+Na]+ 147.078028 133.6
[M-H]- 123.081534 126.7
[M+NH4]+ 142.122633 148.9
[M+K]+ 163.051968 132.1
[M+H-H2O]+ 107.086070 122.2
[M+HCOO]- 169.087011 149.5
[M+CH3COO]- 183.102661 172.7
[M+Na-2H]- 145.063476 131.5
[M]+ 124.08826142 127.2
[M]- 124.08935858 127.2
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.