CID 501667

Chembl144890

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

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

InChI

InChI=1S/C16H22O3/c1-4-5-6-9-16(2)11-14(17)13-8-7-12(18-3)10-15(13)19-16/h7-8,10H,4-6,9,11H2,1-3H3

InChIKey

KMCINQRDKJSDPS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.1569 Da
Monoisotopic Mass: 3.9
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]+	263.16418	160.1
[M+Na]+	285.14612	167.9
[M-H]-	261.14962	165.0
[M+NH4]+	280.19072	179.1
[M+K]+	301.12006	166.3
[M+H-H2O]+	245.15416	153.9
[M+HCOO]-	307.15510	179.2
[M+CH3COO]-	321.17075	198.8
[M+Na-2H]-	283.13157	165.9
[M]+	262.15635	164.1
[M]-	262.15745	164.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.