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

33
Patents

255.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 159.2
[M+Na]+ 278.136278 164.5
[M-H]- 254.139784 160.9
[M+NH4]+ 273.180883 175.1
[M+K]+ 294.110218 164.4
[M+H-H2O]+ 238.144320 152.8
[M+HCOO]- 300.145261 176.1
[M+CH3COO]- 314.160911 193.7
[M+Na-2H]- 276.121726 161.4
[M]+ 255.14651142 161.1
[M]- 255.14760858 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