CID 170916589

Ethyl 2,2-dimethyl-5-(prop-2-yn-1-yl)-1,3-dioxane-5-carboxylate

Structural Information

Molecular Formula
C12H18O4
SMILES
CCOC(=O)C1(COC(OC1)(C)C)CC#C
InChI
InChI=1S/C12H18O4/c1-5-7-12(10(13)14-6-2)8-15-11(3,4)16-9-12/h1H,6-9H2,2-4H3
InChIKey
ZCWDSQXQXXTXQX-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 142.6
[M+Na]+ 249.109728 152.2
[M-H]- 225.113234 146.0
[M+NH4]+ 244.154333 160.3
[M+K]+ 265.083668 151.3
[M+H-H2O]+ 209.117770 132.6
[M+HCOO]- 271.118711 155.5
[M+CH3COO]- 285.134361 195.3
[M+Na-2H]- 247.095176 149.0
[M]+ 226.11996142 140.3
[M]- 226.12105858 140.3
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

No patent data available for this compound.