CID 56773848

Benzyl 4-{[(4-chloro-2-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Structural Information

Molecular Formula
C20H22ClFN2O3
SMILES
C1CN(CCC1(CNC2=C(C=C(C=C2)Cl)F)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H22ClFN2O3/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
JYNDUQOGHSDGQE-UHFFFAOYSA-N
Compound name
benzyl 4-[(4-chloro-2-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1303 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13758 190.5
[M+Na]+ 415.11952 195.8
[M-H]- 391.12302 195.2
[M+NH4]+ 410.16412 201.7
[M+K]+ 431.09346 189.6
[M+H-H2O]+ 375.12756 180.4
[M+HCOO]- 437.12850 202.3
[M+CH3COO]- 451.14415 216.3
[M+Na-2H]- 413.10497 191.8
[M]+ 392.12975 188.4
[M]- 392.13085 188.4
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.