CID 76020

2-methyl-1,3,6-trioxocane

Structural Information

Molecular Formula
C6H12O3
SMILES
CC1OCCOCCO1
InChI
InChI=1S/C6H12O3/c1-6-8-4-2-7-3-5-9-6/h6H,2-5H2,1H3
InChIKey
GIKNJVNWABGPEE-UHFFFAOYSA-N
Compound name
2-methyl-1,3,6-trioxocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

132.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 137.5
[M+Na]+ 155.067858 141.9
[M-H]- 131.071364 140.1
[M+NH4]+ 150.112463 145.7
[M+K]+ 171.041798 144.7
[M+H-H2O]+ 115.075900 134.5
[M+HCOO]- 177.076841 146.1
[M+CH3COO]- 191.092491 216.4
[M+Na-2H]- 153.053306 140.4
[M]+ 132.07809142 137.4
[M]- 132.07918858 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe