CID 15687

1,3,6-trioxocane

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

C1COCOCCO1

InChI

InChI=1S/C5H10O3/c1-3-7-5-8-4-2-6-1/h1-5H2

InChIKey

AUAGGMPIKOZAJZ-UHFFFAOYSA-N

Compound name

1,3,6-trioxocane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2394
Patents: 118.062996 Da
Monoisotopic Mass: -0.5
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]+	119.070272	133.8
[M+Na]+	141.052214	138.0
[M-H]-	117.055720	136.3
[M+NH4]+	136.096819	142.1
[M+K]+	157.026154	140.9
[M+H-H2O]+	101.060256	130.9
[M+HCOO]-	163.061197	142.6
[M+CH3COO]-	177.076847	214.6
[M+Na-2H]-	139.037662	137.5
[M]+	118.06244742	133.4
[M]-	118.06354458	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe