CID 54686804

81017-02-9

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

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

InChI

InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3

InChIKey

YIXLDRQOKWESBI-UHFFFAOYSA-N

Compound name

4-hydroxy-6-pentylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 224
Patents: 182.0943 Da
Monoisotopic Mass: 2.4
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]+	183.10158	136.8
[M+Na]+	205.08352	145.6
[M-H]-	181.08702	140.3
[M+NH4]+	200.12812	155.4
[M+K]+	221.05746	144.5
[M+H-H2O]+	165.09156	131.4
[M+HCOO]-	227.09250	159.6
[M+CH3COO]-	241.10815	179.2
[M+Na-2H]-	203.06897	143.7
[M]+	182.09375	140.3
[M]-	182.09485	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe