CID 84216

Oct-4-en-3-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCC=CC(=O)CC

InChI

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3

InChIKey

JPTOCTSNXXKSSN-UHFFFAOYSA-N

Compound name

oct-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 6478
Patents: 126.10446 Da
Monoisotopic Mass: 2.2
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	128.2
[M+Na]+	149.093678	135.1
[M-H]-	125.097184	128.4
[M+NH4]+	144.138283	150.6
[M+K]+	165.067618	134.2
[M+H-H2O]+	109.101720	123.8
[M+HCOO]-	171.102661	151.0
[M+CH3COO]-	185.118311	173.6
[M+Na-2H]-	147.079126	133.2
[M]+	126.10391142	129.6
[M]-	126.10500858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe