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]+ 404.09682 186.5
[M+Na]+ 426.07876 192.3
[M-H]- 402.08226 194.2
[M+NH4]+ 421.12336 197.4
[M+K]+ 442.05270 180.1
[M+H-H2O]+ 386.08680 182.1
[M+HCOO]- 448.08774 201.8
[M+CH3COO]- 462.10339 217.9
[M+Na-2H]- 424.06421 190.3
[M]+ 403.08899 201.6
[M]- 403.09009 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.