CID 5363707

4-methyl-3-hepten-2-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

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

InChI

InChI=1S/C8H14O/c1-4-5-7(2)6-8(3)9/h6H,4-5H2,1-3H3/b7-6+

InChIKey

URFGREAPSNSHAH-VOTSOKGWSA-N

Compound name

(E)-4-methylhept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
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	128.3
[M+Na]+	149.093678	135.0
[M-H]-	125.097184	128.6
[M+NH4]+	144.138283	150.7
[M+K]+	165.067618	134.5
[M+H-H2O]+	109.101720	124.0
[M+HCOO]-	171.102661	150.2
[M+CH3COO]-	185.118311	174.4
[M+Na-2H]-	147.079126	132.0
[M]+	126.10391142	129.0
[M]-	126.10500858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe