CID 53534841

1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-ol

Structural Information

Molecular Formula
C13H18BrNO3S
SMILES
C1CC(CN(C1)CCS(=O)(=O)C2=CC=C(C=C2)Br)O
InChI
InChI=1S/C13H18BrNO3S/c14-11-3-5-13(6-4-11)19(17,18)9-8-15-7-1-2-12(16)10-15/h3-6,12,16H,1-2,7-10H2
InChIKey
JHCOLXLVDVLUJJ-UHFFFAOYSA-N
Compound name
1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.01907 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.026346 162.3
[M+Na]+ 370.008288 171.7
[M-H]- 346.011794 168.3
[M+NH4]+ 365.052893 178.0
[M+K]+ 385.982228 159.1
[M+H-H2O]+ 330.016330 161.9
[M+HCOO]- 392.017271 172.7
[M+CH3COO]- 406.032921 200.4
[M+Na-2H]- 367.993736 166.2
[M]+ 347.01852142 179.8
[M]- 347.01961858 179.8
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.