CID 3085476

3-allyl-1,5-dimethyl-2-oxabicyclo(2.2.2)octane

Structural Information

Molecular Formula
C12H20O
SMILES
C[C@H]1C[C@]2(CC[C@@H]1[C@H](O2)CC=C)C
InChI
InChI=1S/C12H20O/c1-4-5-11-10-6-7-12(3,13-11)8-9(10)2/h4,9-11H,1,5-8H2,2-3H3/t9-,10-,11+,12+/m0/s1
InChIKey
PEUAQZVDQYVDLY-NNYUYHANSA-N
Compound name
(1R,3R,4S,5S)-1,5-dimethyl-3-prop-2-enyl-2-oxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

180.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 142.4
[M+Na]+ 203.14063 147.7
[M-H]- 179.14413 140.1
[M+NH4]+ 198.18523 168.0
[M+K]+ 219.11457 145.9
[M+H-H2O]+ 163.14867 138.0
[M+HCOO]- 225.14961 152.9
[M+CH3COO]- 239.16526 153.5
[M+Na-2H]- 201.12608 153.0
[M]+ 180.15086 144.3
[M]- 180.15196 144.3
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