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]+ 227.12779 142.6
[M+Na]+ 249.10973 152.2
[M-H]- 225.11323 146.0
[M+NH4]+ 244.15433 160.3
[M+K]+ 265.08367 151.3
[M+H-H2O]+ 209.11777 132.6
[M+HCOO]- 271.11871 155.5
[M+CH3COO]- 285.13436 195.3
[M+Na-2H]- 247.09518 149.0
[M]+ 226.11996 140.3
[M]- 226.12106 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.