CID 3058618

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

Structural Information

Molecular Formula
C16H18ClN3O2
SMILES
CN(C)CCOC(=O)C1=C(N=CC=C1)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H18ClN3O2/c1-20(2)10-11-22-16(21)14-4-3-9-18-15(14)19-13-7-5-12(17)6-8-13/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKey
XVCNGCJJKKMJQH-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(4-chloroanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.10876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.116036 173.4
[M+Na]+ 342.097978 180.1
[M-H]- 318.101484 179.9
[M+NH4]+ 337.142583 187.2
[M+K]+ 358.071918 176.1
[M+H-H2O]+ 302.106020 164.6
[M+HCOO]- 364.106961 193.4
[M+CH3COO]- 378.122611 213.3
[M+Na-2H]- 340.083426 177.5
[M]+ 319.10821142 178.1
[M]- 319.10930858 178.1
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.