CID 30227

1635-02-5

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

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

InChI

InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3

InChIKey

WRHRFVOAEDXVPC-UHFFFAOYSA-N

Compound name

3,4-dimethylhex-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
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	128.1
[M+Na]+	149.093678	134.6
[M-H]-	125.097184	128.5
[M+NH4]+	144.138283	150.4
[M+K]+	165.067618	134.5
[M+H-H2O]+	109.101720	123.9
[M+HCOO]-	171.102661	149.0
[M+CH3COO]-	185.118311	175.3
[M+Na-2H]-	147.079126	130.6
[M]+	126.10391142	128.2
[M]-	126.10500858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe