CID 16727767

(3s)-5-(2-adamantyl)-3-methyl-3,6-dihydro-1,2-dioxine

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@H]1C=C(COO1)C2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C15H22O2/c1-9-2-14(8-16-17-9)15-12-4-10-3-11(6-12)7-13(15)5-10/h2,9-13,15H,3-8H2,1H3/t9-,10?,11?,12?,13?,15?/m0/s1
InChIKey
ZZKNWUMNNFKJLB-HQODWTRASA-N
Compound name
(3S)-5-(2-adamantyl)-3-methyl-3,6-dihydro-1,2-dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 148.6
[M+Na]+ 257.151208 149.7
[M-H]- 233.154714 148.1
[M+NH4]+ 252.195813 168.7
[M+K]+ 273.125148 149.0
[M+H-H2O]+ 217.159250 141.1
[M+HCOO]- 279.160191 152.3
[M+CH3COO]- 293.175841 157.2
[M+Na-2H]- 255.136656 157.9
[M]+ 234.16144142 147.8
[M]- 234.16253858 147.8
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

No patent data available for this compound.