CID 10888022

Frontalin

Structural Information

Molecular Formula
C8H14O2
SMILES
C[C@@]12CCC[C@@](O1)(OC2)C
InChI
InChI=1S/C8H14O2/c1-7-4-3-5-8(2,10-7)9-6-7/h3-6H2,1-2H3/t7-,8+/m0/s1
InChIKey
AZWKCIZRVUVZPX-JGVFFNPUSA-N
Compound name
(1S,5R)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

3708
Patents

142.09938 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 126.8
[M+Na]+ 165.088598 134.4
[M-H]- 141.092104 130.9
[M+NH4]+ 160.133203 153.0
[M+K]+ 181.062538 135.8
[M+H-H2O]+ 125.096640 123.5
[M+HCOO]- 187.097581 144.8
[M+CH3COO]- 201.113231 171.9
[M+Na-2H]- 163.074046 137.3
[M]+ 142.09883142 126.8
[M]- 142.09992858 126.8
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

patents stripe