CID 177798559

2932443-61-1

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)N1CCC(=C(C1)C(=O)OC)C#N
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-6-5-9(7-14)10(8-15)11(16)18-4/h5-6,8H2,1-4H3
InChIKey
RLQWAGACOWSJKZ-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 5-O-methyl 4-cyano-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.12665 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 159.6
[M+Na]+ 289.115868 167.3
[M-H]- 265.119374 161.3
[M+NH4]+ 284.160473 173.4
[M+K]+ 305.089808 166.7
[M+H-H2O]+ 249.123910 146.7
[M+HCOO]- 311.124851 173.5
[M+CH3COO]- 325.140501 206.9
[M+Na-2H]- 287.101316 161.0
[M]+ 266.12610142 156.3
[M]- 266.12719858 156.3
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.