CID 6451677

41026-17-9

Structural Information

Molecular Formula

C₁₃H₁₈O₄

SMILES

CC1(COC(=O)C2CC=CCC2C(=O)OC1)C

InChI

InChI=1S/C13H18O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-4,9-10H,5-8H2,1-2H3

InChIKey

ZNLDISJPOBTICN-UHFFFAOYSA-N

Compound name

4,4-dimethyl-3,5,7a,8,11,11a-hexahydro-2,6-benzodioxonine-1,7-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 238.12051 Da
Monoisotopic Mass: 2.1
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]+	239.127786	196.6
[M+Na]+	261.109728	197.6
[M-H]-	237.113234	196.2
[M+NH4]+	256.154333	196.4
[M+K]+	277.083668	195.9
[M+H-H2O]+	221.117770	187.8
[M+HCOO]-	283.118711	197.1
[M+CH3COO]-	297.134361	197.6
[M+Na-2H]-	259.095176	198.4
[M]+	238.11996142	196.6
[M]-	238.12105858	196.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe