CID 15308257

102573-86-4

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

10
Patents

140.08372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 121.9
[M+Na]+ 163.07294 132.0
[M-H]- 139.07644 125.5
[M+NH4]+ 158.11754 141.0
[M+K]+ 179.04688 131.4
[M+H-H2O]+ 123.08098 111.8
[M+HCOO]- 185.08192 136.3
[M+CH3COO]- 199.09757 181.6
[M+Na-2H]- 161.05839 130.1
[M]+ 140.08317 116.5
[M]- 140.08427 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