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

10
Patents

180.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 142.4
[M+Na]+ 203.140628 147.7
[M-H]- 179.144134 140.1
[M+NH4]+ 198.185233 168.0
[M+K]+ 219.114568 145.9
[M+H-H2O]+ 163.148670 138.0
[M+HCOO]- 225.149611 152.9
[M+CH3COO]- 239.165261 153.5
[M+Na-2H]- 201.126076 153.0
[M]+ 180.15086142 144.3
[M]- 180.15195858 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