CID 201217

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

Structural Information

Molecular Formula
C15H14N2O4
SMILES
C1=CC(=CC=C1C(=O)OCCCC2=CC=NC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O4/c18-15(13-3-5-14(6-4-13)17(19)20)21-11-1-2-12-7-9-16-10-8-12/h3-10H,1-2,11H2
InChIKey
GXYPUVDFNPBJAI-UHFFFAOYSA-N
Compound name
3-pyridin-4-ylpropyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09537 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 164.4
[M+Na]+ 309.08459 169.6
[M-H]- 285.08809 169.5
[M+NH4]+ 304.12919 177.2
[M+K]+ 325.05853 162.7
[M+H-H2O]+ 269.09263 159.8
[M+HCOO]- 331.09357 187.7
[M+CH3COO]- 345.10922 193.5
[M+Na-2H]- 307.07004 171.3
[M]+ 286.09482 164.7
[M]- 286.09592 164.7
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.