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
2
Annotation Hits

1
References

254
Patents

144.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 119.8
[M+Na]+ 167.067858 127.4
[M-H]- 143.071364 128.1
[M+NH4]+ 162.112463 134.5
[M+K]+ 183.041798 134.0
[M+H-H2O]+ 127.075900 115.3
[M+HCOO]- 189.076841 136.9
[M+CH3COO]- 203.092491 179.5
[M+Na-2H]- 165.053306 131.0
[M]+ 144.07809142 122.1
[M]- 144.07918858 122.1
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