CID 11379830

1-tert-butyl 3-ethyl 1,2,5,6-tetrahydropyridine-1,3-dicarboxylate

Structural Information

Molecular Formula
C13H21NO4
SMILES
CCOC(=O)C1=CCCN(C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h7H,5-6,8-9H2,1-4H3
InChIKey
IVNUBOCYWQLYLA-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

255.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 159.2
[M+Na]+ 278.13628 164.5
[M-H]- 254.13978 160.9
[M+NH4]+ 273.18088 175.1
[M+K]+ 294.11022 164.4
[M+H-H2O]+ 238.14432 152.8
[M+HCOO]- 300.14526 176.1
[M+CH3COO]- 314.16091 193.7
[M+Na-2H]- 276.12173 161.4
[M]+ 255.14651 161.1
[M]- 255.14761 161.1
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