CID 87619473

5-ethynyl-2,2-dimethyl-1,3-dioxan-5-ol

Structural Information

Molecular Formula
C8H12O3
SMILES
CC1(OCC(CO1)(C#C)O)C
InChI
InChI=1S/C8H12O3/c1-4-8(9)5-10-7(2,3)11-6-8/h1,9H,5-6H2,2-3H3
InChIKey
RYTFMCWZYVTDLM-UHFFFAOYSA-N
Compound name
5-ethynyl-2,2-dimethyl-1,3-dioxan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

156.07864 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 127.8
[M+Na]+ 179.06786 138.6
[M+NH4]+ 174.11246 134.6
[M+K]+ 195.04180 128.6
[M-H]- 155.07136 122.9
[M+Na-2H]- 177.05331 131.6
[M]+ 156.07809 127.4
[M]- 156.07919 127.4
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