CID 112642

3-heptanone, 4-methyl-6-oxiranyl-

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC(=O)C(C)CC(C)C1CO1

InChI

InChI=1S/C10H18O2/c1-4-9(11)7(2)5-8(3)10-6-12-10/h7-8,10H,4-6H2,1-3H3

InChIKey

LQHJAQYQAYERCP-UHFFFAOYSA-N

Compound name

4-methyl-6-(oxiran-2-yl)heptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.13068 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]+	171.137956	139.3
[M+Na]+	193.119898	146.6
[M-H]-	169.123404	144.4
[M+NH4]+	188.164503	153.7
[M+K]+	209.093838	146.6
[M+H-H2O]+	153.127940	133.1
[M+HCOO]-	215.128881	159.0
[M+CH3COO]-	229.144531	186.4
[M+Na-2H]-	191.105346	142.5
[M]+	170.13013142	144.2
[M]-	170.13122858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.