CID 6434070

(3e,5e)-octadien-2-one

Structural Information

Molecular Formula
C8H12O
SMILES
C/C=C/C/C=C/C(=O)C
InChI
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
InChIKey
GUUFTBQLGJOXEM-FZWLCVONSA-N
Compound name
(3E,6E)-octa-3,6-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

124.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 128.5
[M+Na]+ 147.07803 139.1
[M+NH4]+ 142.12263 136.2
[M+K]+ 163.05197 132.7
[M-H]- 123.08153 127.7
[M+Na-2H]- 145.06348 132.0
[M]+ 124.08826 129.5
[M]- 124.08936 129.5
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