CID 33960

6-n-pentyl-2h-pyran-2-one

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CCCCCC1=CC=CC(=O)O1

InChI

InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3

InChIKey

MAUFTTLGOUBZNA-UHFFFAOYSA-N

Compound name

6-pentylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 36
References: 549
Patents: 166.09938 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]+	167.106656	133.4
[M+Na]+	189.088598	141.7
[M-H]-	165.092104	137.9
[M+NH4]+	184.133203	153.1
[M+K]+	205.062538	141.1
[M+H-H2O]+	149.096640	127.7
[M+HCOO]-	211.097581	157.5
[M+CH3COO]-	225.113231	178.7
[M+Na-2H]-	187.074046	141.5
[M]+	166.09883142	136.9
[M]-	166.09992858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe