CID 13949543

6-propyl-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCC1CC=CC(=O)O1

InChI

InChI=1S/C8H12O2/c1-2-4-7-5-3-6-8(9)10-7/h3,6-7H,2,4-5H2,1H3

InChIKey

ZFFLYUGDQAHVSE-UHFFFAOYSA-N

Compound name

2-propyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 140.08372 Da
Monoisotopic Mass: 2.0
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]+	141.090996	127.2
[M+Na]+	163.072938	134.2
[M-H]-	139.076444	131.3
[M+NH4]+	158.117543	147.7
[M+K]+	179.046878	134.5
[M+H-H2O]+	123.080980	122.0
[M+HCOO]-	185.081921	149.0
[M+CH3COO]-	199.097571	173.2
[M+Na-2H]-	161.058386	134.4
[M]+	140.08317142	127.1
[M]-	140.08426858	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe