CID 3058640

3-pyridinecarboxylic acid, 2-(4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C16H17ClN2O3
SMILES
CN(C)CCOC(=O)C1=C(N=CC=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H17ClN2O3/c1-19(2)10-11-21-16(20)14-4-3-9-18-15(14)22-13-7-5-12(17)6-8-13/h3-9H,10-11H2,1-2H3
InChIKey
KVLCOKWMDUUDGM-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(4-chlorophenoxy)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.09277 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.100046 171.7
[M+Na]+ 343.081988 179.1
[M-H]- 319.085494 178.2
[M+NH4]+ 338.126593 185.7
[M+K]+ 359.055928 175.8
[M+H-H2O]+ 303.090030 162.9
[M+HCOO]- 365.090971 190.8
[M+CH3COO]- 379.106621 210.3
[M+Na-2H]- 341.067436 175.4
[M]+ 320.09222142 178.4
[M]- 320.09331858 178.4
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.