CID 59179

Pentamethylene nicotinate

Structural Information

Molecular Formula
C17H18N2O4
SMILES
C1=CC(=CN=C1)C(=O)OCCCCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C17H18N2O4/c20-16(14-6-4-8-18-12-14)22-10-2-1-3-11-23-17(21)15-7-5-9-19-13-15/h4-9,12-13H,1-3,10-11H2
InChIKey
QXAAJEOJGGACLR-UHFFFAOYSA-N
Compound name
5-(pyridine-3-carbonyloxy)pentyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.12665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 173.3
[M+Na]+ 337.11587 185.6
[M+NH4]+ 332.16047 178.6
[M+K]+ 353.08981 179.3
[M-H]- 313.11937 174.6
[M+Na-2H]- 335.10132 180.6
[M]+ 314.12610 175.1
[M]- 314.12720 175.1
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