CID 15308257

5-ethynyl-2,2-dimethyl-1,3-dioxane

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1(OCC(CO1)C#C)C
InChI
InChI=1S/C8H12O2/c1-4-7-5-9-8(2,3)10-6-7/h1,7H,5-6H2,2-3H3
InChIKey
OMJQUDFBFGZFAO-UHFFFAOYSA-N
Compound name
5-ethynyl-2,2-dimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

140.08372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 121.9
[M+Na]+ 163.072938 132.0
[M-H]- 139.076444 125.5
[M+NH4]+ 158.117543 141.0
[M+K]+ 179.046878 131.4
[M+H-H2O]+ 123.080980 111.8
[M+HCOO]- 185.081921 136.3
[M+CH3COO]- 199.097571 181.6
[M+Na-2H]- 161.058386 130.1
[M]+ 140.08317142 116.5
[M]- 140.08426858 116.5
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