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]+ 400.16893 195.3
[M+Na]+ 422.15087 202.9
[M-H]- 398.15437 200.5
[M+NH4]+ 417.19547 204.5
[M+K]+ 438.12481 195.4
[M+H-H2O]+ 382.15891 185.9
[M+HCOO]- 444.15985 205.6
[M+CH3COO]- 458.17550 203.4
[M+Na-2H]- 420.13632 196.3
[M]+ 399.16110 195.7
[M]- 399.16220 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.