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

2154
Patents

118.062996 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.07027 133.8
[M+Na]+ 141.05221 138.0
[M-H]- 117.05572 136.3
[M+NH4]+ 136.09682 142.1
[M+K]+ 157.02615 140.9
[M+H-H2O]+ 101.06026 130.9
[M+HCOO]- 163.06120 142.6
[M+CH3COO]- 177.07685 214.6
[M+Na-2H]- 139.03766 137.5
[M]+ 118.06245 133.4
[M]- 118.06354 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe