CID 11094747

4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1(OCC2C(O2)CO1)C
InChI
InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
InChIKey
GEKNCWQQNMEIMS-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

225
Patents

144.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 130.8
[M+Na]+ 167.06786 142.0
[M+NH4]+ 162.11246 140.5
[M+K]+ 183.04180 139.0
[M-H]- 143.07136 141.8
[M+Na-2H]- 165.05331 137.6
[M]+ 144.07809 136.8
[M]- 144.07919 136.8
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

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