CID 3050826

Pyridine, 4-(2-(4-bromophenylsulfonyl)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C13H12BrNO2S
SMILES
C1=CC(=CC=C1S(=O)(=O)CCC2=CC=NC=C2)Br
InChI
InChI=1S/C13H12BrNO2S/c14-12-1-3-13(4-2-12)18(16,17)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2
InChIKey
MQONIQRHBJMDMB-UHFFFAOYSA-N
Compound name
4-[2-(4-bromophenyl)sulfonylethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.9772 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.98448 154.7
[M+Na]+ 347.96642 167.1
[M-H]- 323.96992 163.1
[M+NH4]+ 343.01102 172.1
[M+K]+ 363.94036 154.3
[M+H-H2O]+ 307.97446 154.2
[M+HCOO]- 369.97540 170.5
[M+CH3COO]- 383.99105 198.7
[M+Na-2H]- 345.95187 162.1
[M]+ 324.97665 176.2
[M]- 324.97775 176.2
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.