CID 3058620

3-pyridinecarboxylic acid, 2-((4-chlorophenyl)amino)-, 2-(diethylamino)ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C18H22ClN3O2
SMILES
CCN(CC)CCOC(=O)C1=C(N=CC=C1)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H22ClN3O2/c1-3-22(4-2)12-13-24-18(23)16-6-5-11-20-17(16)21-15-9-7-14(19)8-10-15/h5-11H,3-4,12-13H2,1-2H3,(H,20,21)
InChIKey
GJKDFAKHTQDJIC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(4-chloroanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.14005 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14733 182.6
[M+Na]+ 370.12927 188.3
[M-H]- 346.13277 188.6
[M+NH4]+ 365.17387 195.1
[M+K]+ 386.10321 183.9
[M+H-H2O]+ 330.13731 173.3
[M+HCOO]- 392.13825 201.9
[M+CH3COO]- 406.15390 219.2
[M+Na-2H]- 368.11472 185.5
[M]+ 347.13950 187.9
[M]- 347.14060 187.9
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.