CID 16076098

Chembl215350

Structural Information

Molecular Formula

C₁₄H₁₆O₄

SMILES

CC1(CC(=O)CC(=O)O1)CCC2=CC=C(C=C2)O

InChI

InChI=1S/C14H16O4/c1-14(9-12(16)8-13(17)18-14)7-6-10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3

InChIKey

ZCFYUROSPGFDAV-UHFFFAOYSA-N

Compound name

6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 248.10486 Da
Monoisotopic Mass: 2.0
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]+	249.112136	153.6
[M+Na]+	271.094078	161.0
[M-H]-	247.097584	159.8
[M+NH4]+	266.138683	170.9
[M+K]+	287.068018	159.3
[M+H-H2O]+	231.102120	147.4
[M+HCOO]-	293.103061	172.5
[M+CH3COO]-	307.118711	190.3
[M+Na-2H]-	269.079526	158.5
[M]+	248.10431142	153.2
[M]-	248.10540858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe