CID 642793

51154-96-2

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCC[C@@H]1CC=CC(=O)O1

InChI

InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3/t9-/m1/s1

InChIKey

NEDIAPMWNCQWNW-SECBINFHSA-N

Compound name

(2R)-2-pentyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 1789
Patents: 168.11504 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]+	169.12232	136.6
[M+Na]+	191.10426	142.8
[M-H]-	167.10776	140.4
[M+NH4]+	186.14886	156.0
[M+K]+	207.07820	142.6
[M+H-H2O]+	151.11230	131.0
[M+HCOO]-	213.11324	157.8
[M+CH3COO]-	227.12889	179.3
[M+Na-2H]-	189.08971	142.8
[M]+	168.11449	137.3
[M]-	168.11559	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe