CID 201219

4-pyridinepropanol, 2-chlorobenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C15H14ClNO2
SMILES
C1=CC=C(C(=C1)C(=O)OCCCC2=CC=NC=C2)Cl
InChI
InChI=1S/C15H14ClNO2/c16-14-6-2-1-5-13(14)15(18)19-11-3-4-12-7-9-17-10-8-12/h1-2,5-10H,3-4,11H2
InChIKey
ODEQKTSOLFPTOV-UHFFFAOYSA-N
Compound name
3-pyridin-4-ylpropyl 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07132 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07860 160.4
[M+Na]+ 298.06054 168.2
[M-H]- 274.06404 165.3
[M+NH4]+ 293.10514 175.7
[M+K]+ 314.03448 163.1
[M+H-H2O]+ 258.06858 152.4
[M+HCOO]- 320.06952 178.1
[M+CH3COO]- 334.08517 195.9
[M+Na-2H]- 296.04599 165.6
[M]+ 275.07077 164.2
[M]- 275.07187 164.2
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.