CID 123426

Brn 1280566

Structural Information

Molecular Formula
C7H12O3
SMILES
CC12COC(OC1)(OC2)C
InChI
InChI=1S/C7H12O3/c1-6-3-8-7(2,9-4-6)10-5-6/h3-5H2,1-2H3
InChIKey
GDZAVHGIQPTDDN-UHFFFAOYSA-N
Compound name
1,4-dimethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

144.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 124.2
[M+Na]+ 167.067858 130.8
[M-H]- 143.071364 123.8
[M+NH4]+ 162.112463 150.0
[M+K]+ 183.041798 133.9
[M+H-H2O]+ 127.075900 119.8
[M+HCOO]- 189.076841 134.8
[M+CH3COO]- 203.092491 137.2
[M+Na-2H]- 165.053306 141.5
[M]+ 144.07809142 129.1
[M]- 144.07918858 129.1
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