CID 15787881

Dtxsid7058337

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CC(C)CC(C1C(=O)C2=CC=CC=C2C1=O)O

InChI

InChI=1S/C14H16O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,11-12,15H,7H2,1-2H3

InChIKey

MOEGBAYUTGMRIF-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-3-methylbutyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.10994 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]+	233.117216	151.9
[M+Na]+	255.099158	159.7
[M-H]-	231.102664	155.4
[M+NH4]+	250.143763	172.4
[M+K]+	271.073098	156.7
[M+H-H2O]+	215.107200	147.0
[M+HCOO]-	277.108141	171.5
[M+CH3COO]-	291.123791	191.2
[M+Na-2H]-	253.084606	152.4
[M]+	232.10939142	152.7
[M]-	232.11048858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.