CID 16727766

(3r,6s)-3-(1-adamantylmethyl)-6-methyl-3,6-dihydro-1,2-dioxine

Structural Information

Molecular Formula
C16H24O2
SMILES
C[C@H]1C=C[C@H](OO1)CC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C16H24O2/c1-11-2-3-15(18-17-11)10-16-7-12-4-13(8-16)6-14(5-12)9-16/h2-3,11-15H,4-10H2,1H3/t11-,12?,13?,14?,15-,16?/m0/s1
InChIKey
WSZCSKBNLATAHF-KORRQRHVSA-N
Compound name
(3R,6S)-3-(1-adamantylmethyl)-6-methyl-3,6-dihydro-1,2-dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.17763 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 153.6
[M+Na]+ 271.16685 154.7
[M-H]- 247.17035 152.8
[M+NH4]+ 266.21145 174.8
[M+K]+ 287.14079 153.5
[M+H-H2O]+ 231.17489 145.1
[M+HCOO]- 293.17583 156.9
[M+CH3COO]- 307.19148 161.8
[M+Na-2H]- 269.15230 163.6
[M]+ 248.17708 153.0
[M]- 248.17818 153.0
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

No patent data available for this compound.