CID 3024275

4,6-heptadien-2-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

CC(=O)CC=CC=C

InChI

InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-5H,1,6H2,2H3

InChIKey

RYERNMBUXSIYLX-UHFFFAOYSA-N

Compound name

hepta-4,6-dien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 110.073166 Da
Monoisotopic Mass: 1.3
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	121.7
[M+Na]+	133.06238	129.4
[M-H]-	109.06589	122.2
[M+NH4]+	128.10699	144.7
[M+K]+	149.03632	128.1
[M+H-H2O]+	93.070426	117.7
[M+HCOO]-	155.07137	145.1
[M+CH3COO]-	169.08702	169.6
[M+Na-2H]-	131.04783	127.3
[M]+	110.07262	122.1
[M]-	110.07371	122.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe