CID 3058634

3-pyridinecarboxylic acid, 2-((4-bromophenyl)amino)-, 2-(1-piperidinyl)ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C19H22BrN3O2
SMILES
C1CCN(CC1)CCOC(=O)C2=C(N=CC=C2)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C19H22BrN3O2/c20-15-6-8-16(9-7-15)22-18-17(5-4-10-21-18)19(24)25-14-13-23-11-2-1-3-12-23/h4-10H,1-3,11-14H2,(H,21,22)
InChIKey
QSTHVCAMLRSLEV-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 2-(4-bromoanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.08954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.096816 186.5
[M+Na]+ 426.078758 192.3
[M-H]- 402.082264 194.2
[M+NH4]+ 421.123363 197.4
[M+K]+ 442.052698 180.1
[M+H-H2O]+ 386.086800 182.1
[M+HCOO]- 448.087741 201.8
[M+CH3COO]- 462.103391 217.9
[M+Na-2H]- 424.064206 190.3
[M]+ 403.08899142 201.6
[M]- 403.09008858 201.6
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.