CID 511939

2-[(4-bromophenyl)methyl]-5-methylsulfonyl-pyridine

Structural Information

Molecular Formula
C13H12BrNO2S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H12BrNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKey
HCPCJVMCXYRLOI-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 154.3
[M+Na]+ 347.96642 167.4
[M-H]- 323.96992 163.0
[M+NH4]+ 343.01102 171.9
[M+K]+ 363.94036 154.7
[M+H-H2O]+ 307.97446 153.9
[M+HCOO]- 369.97540 170.0
[M+CH3COO]- 383.99105 199.8
[M+Na-2H]- 345.95187 161.1
[M]+ 324.97665 176.1
[M]- 324.97775 176.1
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.