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]+ 159.101576 130.2
[M+Na]+ 181.083518 134.9
[M-H]- 157.087024 129.2
[M+NH4]+ 176.128123 153.3
[M+K]+ 197.057458 138.2
[M+H-H2O]+ 141.091560 125.8
[M+HCOO]- 203.092501 139.5
[M+CH3COO]- 217.108151 142.1
[M+Na-2H]- 179.068966 144.8
[M]+ 158.09375142 134.3
[M]- 158.09484858 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