CID 201215

3-pyridinepropanol, 4-nitrobenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C15H14N2O4
SMILES
C1=CC(=CN=C1)CCCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O4/c18-15(13-5-7-14(8-6-13)17(19)20)21-10-2-4-12-3-1-9-16-11-12/h1,3,5-9,11H,2,4,10H2
InChIKey
FQRYLLPJKUNAGO-UHFFFAOYSA-N
Compound name
3-pyridin-3-ylpropyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09537 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 162.8
[M+Na]+ 309.08459 176.9
[M+NH4]+ 304.12919 169.7
[M+K]+ 325.05853 172.7
[M-H]- 285.08809 167.1
[M+Na-2H]- 307.07004 171.0
[M]+ 286.09482 165.9
[M]- 286.09592 165.9
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.