CID 91447

1,2,5,6-diepoxycyclooctane

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CC2C(O2)CCC3C1O3

InChI

InChI=1S/C8H12O2/c1-2-6-8(10-6)4-3-7-5(1)9-7/h5-8H,1-4H2

InChIKey

USGYMDAUQBQWFU-UHFFFAOYSA-N

Compound name

5,10-dioxatricyclo[7.1.0.04,6]decane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1991
Patents: 140.08372 Da
Monoisotopic Mass: 0.9
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]+	141.090996	127.2
[M+Na]+	163.072938	132.6
[M-H]-	139.076444	130.8
[M+NH4]+	158.117543	132.0
[M+K]+	179.046878	134.3
[M+H-H2O]+	123.080980	124.4
[M+HCOO]-	185.081921	134.6
[M+CH3COO]-	199.097571	132.8
[M+Na-2H]-	161.058386	130.8
[M]+	140.08317142	129.6
[M]-	140.08426858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe