CID 424755

2-benzimidazolinone, 1-(1-(3-phenylsulfonylpropyl)-4-piperidyl)-

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H25N3O3S/c25-21-22-19-9-4-5-10-20(19)24(21)17-11-14-23(15-12-17)13-6-16-28(26,27)18-7-2-1-3-8-18/h1-5,7-10,17H,6,11-16H2,(H,22,25)
InChIKey
MCDSSYMWAOLDCH-UHFFFAOYSA-N
Compound name
3-[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16165 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.168926 195.3
[M+Na]+ 422.150868 202.9
[M-H]- 398.154374 200.5
[M+NH4]+ 417.195473 204.5
[M+K]+ 438.124808 195.4
[M+H-H2O]+ 382.158910 185.9
[M+HCOO]- 444.159851 205.6
[M+CH3COO]- 458.175501 203.4
[M+Na-2H]- 420.136316 196.3
[M]+ 399.16110142 195.7
[M]- 399.16219858 195.7
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.