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]+ 287.102646 164.4
[M+Na]+ 309.084588 169.6
[M-H]- 285.088094 169.5
[M+NH4]+ 304.129193 177.2
[M+K]+ 325.058528 162.7
[M+H-H2O]+ 269.092630 159.8
[M+HCOO]- 331.093571 187.7
[M+CH3COO]- 345.109221 193.5
[M+Na-2H]- 307.070036 171.3
[M]+ 286.09482142 164.7
[M]- 286.09591858 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.