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
1
Annotation Hits

25
References

2772
Patents

142.09938 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 126.8
[M+Na]+ 165.08860 134.4
[M-H]- 141.09210 130.9
[M+NH4]+ 160.13320 153.0
[M+K]+ 181.06254 135.8
[M+H-H2O]+ 125.09664 123.5
[M+HCOO]- 187.09758 144.8
[M+CH3COO]- 201.11323 171.9
[M+Na-2H]- 163.07405 137.3
[M]+ 142.09883 126.8
[M]- 142.09993 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