CID 49760112

Tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate

Structural Information

Molecular Formula
C14H21NO6
SMILES
CCOC(=O)C(=O)C1CN(CCC1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H21NO6/c1-5-20-12(18)11(17)9-8-15(7-6-10(9)16)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3
InChIKey
RSNKXJXWNHBZEU-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

92
Patents

299.1369 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14418 164.9
[M+Na]+ 322.12612 169.7
[M-H]- 298.12962 166.4
[M+NH4]+ 317.17072 178.7
[M+K]+ 338.10006 170.2
[M+H-H2O]+ 282.13416 158.8
[M+HCOO]- 344.13510 179.9
[M+CH3COO]- 358.15075 201.9
[M+Na-2H]- 320.11157 164.5
[M]+ 299.13635 167.1
[M]- 299.13745 167.1
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