CID 56773882

Benzyl 4-{[(2,4-dichlorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Structural Information

Molecular Formula
C20H22Cl2N2O3
SMILES
C1CN(CCC1(CNC2=C(C=C(C=C2)Cl)Cl)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H22Cl2N2O3/c21-16-6-7-18(17(22)12-16)23-14-20(26)8-10-24(11-9-20)19(25)27-13-15-4-2-1-3-5-15/h1-7,12,23,26H,8-11,13-14H2
InChIKey
CYTQOAISVQMEMS-UHFFFAOYSA-N
Compound name
benzyl 4-[(2,4-dichloroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.10074 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10802 192.1
[M+Na]+ 431.08996 197.7
[M-H]- 407.09346 197.5
[M+NH4]+ 426.13456 203.3
[M+K]+ 447.06390 191.0
[M+H-H2O]+ 391.09800 183.7
[M+HCOO]- 453.09894 200.0
[M+CH3COO]- 467.11459 217.7
[M+Na-2H]- 429.07541 193.4
[M]+ 408.10019 192.5
[M]- 408.10129 192.5
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.