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]+ 321.10005 171.7
[M+Na]+ 343.08199 179.1
[M-H]- 319.08549 178.2
[M+NH4]+ 338.12659 185.7
[M+K]+ 359.05593 175.8
[M+H-H2O]+ 303.09003 162.9
[M+HCOO]- 365.09097 190.8
[M+CH3COO]- 379.10662 210.3
[M+Na-2H]- 341.06744 175.4
[M]+ 320.09222 178.4
[M]- 320.09332 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.