CID 53654107

24854-59-9

Structural Information

Molecular Formula

C₁₃H₁₄O₄

SMILES

CC1(COC(=O)C2=CC=C(C=C2)C(=O)OC1)C

InChI

InChI=1S/C13H14O4/c1-13(2)7-16-11(14)9-3-4-10(6-5-9)12(15)17-8-13/h3-6H,7-8H2,1-2H3

InChIKey

AORSEFHXORRKKE-UHFFFAOYSA-N

Compound name

5,5-dimethyl-3,7-dioxabicyclo[7.2.2]trideca-1(11),9,12-triene-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 234.0892 Da
Monoisotopic Mass: 2.6
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]+	235.096476	159.3
[M+Na]+	257.078418	165.4
[M-H]-	233.081924	148.1
[M+NH4]+	252.123023	177.7
[M+K]+	273.052358	167.6
[M+H-H2O]+	217.086460	161.0
[M+HCOO]-	279.087401	166.3
[M+CH3COO]-	293.103051	167.4
[M+Na-2H]-	255.063866	171.6
[M]+	234.08865142	163.9
[M]-	234.08974858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe