CID 3058648

3-pyridinecarboxylic acid, 2-((4-chlorophenyl)amino)-, 2-(1-pyrrolidinyl)ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C18H20ClN3O2
SMILES
C1CCN(C1)CCOC(=O)C2=C(N=CC=C2)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H20ClN3O2/c19-14-5-7-15(8-6-14)21-17-16(4-3-9-20-17)18(23)24-13-12-22-10-1-2-11-22/h3-9H,1-2,10-13H2,(H,20,21)
InChIKey
HWZAUIAAVJDSNW-UHFFFAOYSA-N
Compound name
2-pyrrolidin-1-ylethyl 2-(4-chloroanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1244 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13168 180.5
[M+Na]+ 368.11362 186.0
[M-H]- 344.11712 186.7
[M+NH4]+ 363.15822 192.6
[M+K]+ 384.08756 180.1
[M+H-H2O]+ 328.12166 170.2
[M+HCOO]- 390.12260 196.1
[M+CH3COO]- 404.13825 210.0
[M+Na-2H]- 366.09907 181.6
[M]+ 345.12385 181.0
[M]- 345.12495 181.0
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.