CID 501662

Chembl141778

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CCCCCC1(CC(=O)C2=C(O1)C=C(C=C2)O)C

InChI

InChI=1S/C15H20O3/c1-3-4-5-8-15(2)10-13(17)12-7-6-11(16)9-14(12)18-15/h6-7,9,16H,3-5,8,10H2,1-2H3

InChIKey

QRFAYYPIRFDIBC-UHFFFAOYSA-N

Compound name

7-hydroxy-2-methyl-2-pentyl-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 248.14125 Da
Monoisotopic Mass: 3.6
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]+	249.14853	156.2
[M+Na]+	271.13047	164.0
[M-H]-	247.13397	160.0
[M+NH4]+	266.17507	175.1
[M+K]+	287.10441	161.8
[M+H-H2O]+	231.13851	150.6
[M+HCOO]-	293.13945	174.1
[M+CH3COO]-	307.15510	193.3
[M+Na-2H]-	269.11592	162.1
[M]+	248.14070	158.1
[M]-	248.14180	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe