CID 11412381

Oct-7-en-4-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCC(=O)CCC=C

InChI

InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h3H,1,4-7H2,2H3

InChIKey

NPPZHBOHFSDBRW-UHFFFAOYSA-N

Compound name

oct-7-en-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 126.10446 Da
Monoisotopic Mass: 1.8
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]+	127.111736	128.0
[M+Na]+	149.093678	134.8
[M-H]-	125.097184	128.1
[M+NH4]+	144.138283	150.3
[M+K]+	165.067618	133.9
[M+H-H2O]+	109.101720	123.6
[M+HCOO]-	171.102661	150.8
[M+CH3COO]-	185.118311	174.3
[M+Na-2H]-	147.079126	133.0
[M]+	126.10391142	129.5
[M]-	126.10500858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe