CID 122977

3-pentyloxan-2-one

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC1CCCOC1=O

InChI

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

InChIKey

GYSLAGLXKCQGLV-UHFFFAOYSA-N

Compound name

3-pentyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 170.13068 Da
Monoisotopic Mass: 3.1
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	138.6
[M+Na]+	193.119898	143.8
[M-H]-	169.123404	142.0
[M+NH4]+	188.164503	157.8
[M+K]+	209.093838	143.7
[M+H-H2O]+	153.127940	133.0
[M+HCOO]-	215.128881	158.3
[M+CH3COO]-	229.144531	179.7
[M+Na-2H]-	191.105346	143.7
[M]+	170.13013142	137.8
[M]-	170.13122858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe