CID 3087548

Brn 5124321

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
C1CN(CCC1CC2=CC=CC=C2)CCCS(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C21H28N2O2S/c22-20-7-9-21(10-8-20)26(24,25)16-4-13-23-14-11-19(12-15-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17,22H2
InChIKey
FARGCLDVEOBPEQ-UHFFFAOYSA-N
Compound name
4-[3-(4-benzylpiperidin-1-yl)propylsulfonyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.18716 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 189.2
[M+Na]+ 395.17638 192.9
[M-H]- 371.17988 195.4
[M+NH4]+ 390.22098 199.2
[M+K]+ 411.15032 186.3
[M+H-H2O]+ 355.18442 179.4
[M+HCOO]- 417.18536 201.5
[M+CH3COO]- 431.20101 215.8
[M+Na-2H]- 393.16183 189.7
[M]+ 372.18661 186.5
[M]- 372.18771 186.5
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.