CID 61346

1-octen-3-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCCCC(=O)C=C

InChI

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3

InChIKey

KLTVSWGXIAYTHO-UHFFFAOYSA-N

Compound name

oct-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 77
References: 2735
Patents: 126.10446 Da
Monoisotopic Mass: 2.4
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]+	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