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
5
Annotation Hits

0
References

310
Patents

124.08881 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 126.4
[M+Na]+ 147.07803 133.6
[M-H]- 123.08153 126.7
[M+NH4]+ 142.12263 148.9
[M+K]+ 163.05197 132.1
[M+H-H2O]+ 107.08607 122.2
[M+HCOO]- 169.08701 149.5
[M+CH3COO]- 183.10266 172.7
[M+Na-2H]- 145.06348 131.5
[M]+ 124.08826 127.2
[M]- 124.08936 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

literature stripe

Patent stripe

patents stripe