CID 11401122

55510-47-9

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CCCCCC1=CC(=CC(=O)O1)C

InChI

InChI=1S/C11H16O2/c1-3-4-5-6-10-7-9(2)8-11(12)13-10/h7-8H,3-6H2,1-2H3

InChIKey

GBYBTBXDHBXDMQ-UHFFFAOYSA-N

Compound name

4-methyl-6-pentylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 180.11504 Da
Monoisotopic Mass: 2.9
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]+	181.12232	137.5
[M+Na]+	203.10426	146.3
[M-H]-	179.10776	142.2
[M+NH4]+	198.14886	157.0
[M+K]+	219.07820	145.4
[M+H-H2O]+	163.11230	131.9
[M+HCOO]-	225.11324	161.2
[M+CH3COO]-	239.12889	182.8
[M+Na-2H]-	201.08971	144.4
[M]+	180.11449	141.8
[M]-	180.11559	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe