CID 3052985

2-(n-isopropyl-n-nicotinoylamino)ethyl nicotinate

Structural Information

Molecular Formula
C17H19N3O3
SMILES
CC(C)N(CCOC(=O)C1=CN=CC=C1)C(=O)C2=CN=CC=C2
InChI
InChI=1S/C17H19N3O3/c1-13(2)20(16(21)14-5-3-7-18-11-14)9-10-23-17(22)15-6-4-8-19-12-15/h3-8,11-13H,9-10H2,1-2H3
InChIKey
DPETXKOQVWNRPO-UHFFFAOYSA-N
Compound name
2-[propan-2-yl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.14264 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14992 173.6
[M+Na]+ 336.13186 177.6
[M-H]- 312.13536 178.2
[M+NH4]+ 331.17646 184.7
[M+K]+ 352.10580 176.1
[M+H-H2O]+ 296.13990 163.1
[M+HCOO]- 358.14084 193.8
[M+CH3COO]- 372.15649 210.3
[M+Na-2H]- 334.11731 176.6
[M]+ 313.14209 176.0
[M]- 313.14319 176.0
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.