CID 508902

Benzamide, n-[2-[[[1-[(4-bromophenyl)methyl]-4-piperidinyl]methyl]amino]-2-oxoethyl]-3-[(trifluoromethyl)thio]-

Structural Information

Molecular Formula
C23H25BrF3N3O2S
SMILES
C1CN(CCC1CNC(=O)CNC(=O)C2=CC(=CC=C2)SC(F)(F)F)CC3=CC=C(C=C3)Br
InChI
InChI=1S/C23H25BrF3N3O2S/c24-19-6-4-17(5-7-19)15-30-10-8-16(9-11-30)13-28-21(31)14-29-22(32)18-2-1-3-20(12-18)33-23(25,26)27/h1-7,12,16H,8-11,13-15H2,(H,28,31)(H,29,32)
InChIKey
KZVRPXAAFJFBRU-UHFFFAOYSA-N
Compound name
N-[2-[[1-[(4-bromophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.0803 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.08758 212.2
[M+Na]+ 566.06952 217.2
[M-H]- 542.07302 216.9
[M+NH4]+ 561.11412 219.3
[M+K]+ 582.04346 202.3
[M+H-H2O]+ 526.07756 205.9
[M+HCOO]- 588.07850 218.5
[M+CH3COO]- 602.09415 242.0
[M+Na-2H]- 564.05497 210.9
[M]+ 543.07975 225.2
[M]- 543.08085 225.2
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.