CID 643537

2,4-heptadien-6-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C/C=C/C=C/C(=O)C

InChI

InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+

InChIKey

SWGLACWOVFCDQS-VNKDHWASSA-N

Compound name

(3E,5E)-hepta-3,5-dien-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 271
Patents: 110.073166 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	111.08044	124.1
[M+Na]+	133.06238	134.9
[M+NH4]+	128.10699	131.9
[M+K]+	149.03632	128.7
[M-H]-	109.06589	123.4
[M+Na-2H]-	131.04783	127.9
[M]+	110.07262	125.2
[M]-	110.07371	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe