CID 198389

4-isopropyl-2,6,7-trioxabicyclo(2.2.2)octane

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(C)C12COC(OC1)OC2
InChI
InChI=1S/C8H14O3/c1-6(2)8-3-9-7(10-4-8)11-5-8/h6-7H,3-5H2,1-2H3
InChIKey
LMKWORGIZSUREG-UHFFFAOYSA-N
Compound name
4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 130.2
[M+Na]+ 181.08352 134.9
[M-H]- 157.08702 129.2
[M+NH4]+ 176.12812 153.3
[M+K]+ 197.05746 138.2
[M+H-H2O]+ 141.09156 125.8
[M+HCOO]- 203.09250 139.5
[M+CH3COO]- 217.10815 142.1
[M+Na-2H]- 179.06897 144.8
[M]+ 158.09375 134.3
[M]- 158.09485 134.3
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