CID 478403

Chembl81544

Structural Information

Molecular Formula
C22H29ClN2O2S
SMILES
CN(C[C@@H](CCN1CCCCC1)C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H29ClN2O2S/c1-24(28(26,27)22-11-4-2-5-12-22)18-20(19-9-8-10-21(23)17-19)13-16-25-14-6-3-7-15-25/h2,4-5,8-12,17,20H,3,6-7,13-16,18H2,1H3/t20-/m1/s1
InChIKey
ILCCCPFFPRMWHK-HXUWFJFHSA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-piperidin-1-ylbutyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.16382 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17110 198.3
[M+Na]+ 443.15304 201.1
[M-H]- 419.15654 206.0
[M+NH4]+ 438.19764 207.8
[M+K]+ 459.12698 195.3
[M+H-H2O]+ 403.16108 188.7
[M+HCOO]- 465.16202 205.9
[M+CH3COO]- 479.17767 225.6
[M+Na-2H]- 441.13849 198.1
[M]+ 420.16327 199.6
[M]- 420.16437 199.6
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.