CID 12777

698-76-0

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCC1CCCC(=O)O1

InChI

InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3

InChIKey

FYTRVXSHONWYNE-UHFFFAOYSA-N

Compound name

6-propyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 10
References: 4694
Patents: 142.09938 Da
Monoisotopic Mass: 1.9
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]+	143.10666	129.2
[M+Na]+	165.08860	135.2
[M-H]-	141.09210	133.0
[M+NH4]+	160.13320	149.5
[M+K]+	181.06254	135.7
[M+H-H2O]+	125.09664	124.0
[M+HCOO]-	187.09758	149.5
[M+CH3COO]-	201.11323	173.6
[M+Na-2H]-	163.07405	135.5
[M]+	142.09883	127.7
[M]-	142.09993	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe