CID 2734287

1,1-dimethylethyl (4r,6r)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Structural Information

Molecular Formula
C14H23NO4
SMILES
CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CC#N)C
InChI
InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1
InChIKey
DPNRMEJBKMQHMC-GHMZBOCLSA-N
Compound name
tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

269.16272 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.169996 157.3
[M+Na]+ 292.151938 165.4
[M-H]- 268.155444 161.4
[M+NH4]+ 287.196543 172.1
[M+K]+ 308.125878 166.1
[M+H-H2O]+ 252.159980 146.2
[M+HCOO]- 314.160921 170.2
[M+CH3COO]- 328.176571 208.6
[M+Na-2H]- 290.137386 162.1
[M]+ 269.16217142 155.8
[M]- 269.16326858 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe