CID 566646

10-methyloxecan-2-one

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCCCCCCC(=O)O1

InChI

InChI=1S/C10H18O2/c1-9-7-5-3-2-4-6-8-10(11)12-9/h9H,2-8H2,1H3

InChIKey

SAMJSVOFANTIOD-UHFFFAOYSA-N

Compound name

10-methyloxecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 170.13068 Da
Monoisotopic Mass: 3.0
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]+	171.13796	135.5
[M+Na]+	193.11990	140.0
[M-H]-	169.12340	136.3
[M+NH4]+	188.16450	151.9
[M+K]+	209.09384	141.3
[M+H-H2O]+	153.12794	133.2
[M+HCOO]-	215.12888	153.4
[M+CH3COO]-	229.14453	174.0
[M+Na-2H]-	191.10535	139.5
[M]+	170.13013	128.8
[M]-	170.13123	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe