CID 117425

16709-50-5

Structural Information

Molecular Formula

C₁₄H₁₆O₄

SMILES

C1CCCOC(=O)C2=CC=CC=C2C(=O)OCC1

InChI

InChI=1S/C14H16O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h3-4,7-8H,1-2,5-6,9-10H2

InChIKey

DGMTZMCDDBNVPU-UHFFFAOYSA-N

Compound name

3,10-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,11-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 168
Patents: 248.10486 Da
Monoisotopic Mass: 2.8
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	150.6
[M+Na]+	271.094078	156.6
[M-H]-	247.097584	153.9
[M+NH4]+	266.138683	163.2
[M+K]+	287.068018	157.5
[M+H-H2O]+	231.102120	147.8
[M+HCOO]-	293.103061	167.2
[M+CH3COO]-	307.118711	186.0
[M+Na-2H]-	269.079526	156.3
[M]+	248.10431142	146.2
[M]-	248.10540858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe