CID 501666

Chembl144437

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC(C)CC1(CC(=O)C2=C(O1)C=C(C=C2)O)C

InChI

InChI=1S/C14H18O3/c1-9(2)7-14(3)8-12(16)11-5-4-10(15)6-13(11)17-14/h4-6,9,15H,7-8H2,1-3H3

InChIKey

LCMCTWRBENGILA-UHFFFAOYSA-N

Compound name

7-hydroxy-2-methyl-2-(2-methylpropyl)-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.1256 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]+	235.13288	151.6
[M+Na]+	257.11482	159.6
[M-H]-	233.11832	155.6
[M+NH4]+	252.15942	171.0
[M+K]+	273.08876	158.1
[M+H-H2O]+	217.12286	146.4
[M+HCOO]-	279.12380	168.9
[M+CH3COO]-	293.13945	191.2
[M+Na-2H]-	255.10027	156.8
[M]+	234.12505	152.5
[M]-	234.12615	152.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.