CID 3087547

Brn 5127984

Structural Information

Molecular Formula
C20H27N3O2S
SMILES
C1CN(CCN1CCCS(=O)(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3
InChI
InChI=1S/C20H27N3O2S/c21-19-7-9-20(10-8-19)26(24,25)16-4-11-22-12-14-23(15-13-22)17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17,21H2
InChIKey
YOXCOYGIFVYJDF-UHFFFAOYSA-N
Compound name
4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18968 189.1
[M+Na]+ 396.17162 193.3
[M-H]- 372.17512 194.2
[M+NH4]+ 391.21622 197.7
[M+K]+ 412.14556 186.6
[M+H-H2O]+ 356.17966 178.7
[M+HCOO]- 418.18060 200.5
[M+CH3COO]- 432.19625 215.6
[M+Na-2H]- 394.15707 190.2
[M]+ 373.18185 186.5
[M]- 373.18295 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.