CID 511950

2-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-pyridine

Structural Information

Molecular Formula
C13H11Cl2NO2S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)CC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H11Cl2NO2S/c1-19(17,18)11-4-3-10(16-8-11)6-9-2-5-12(14)13(15)7-9/h2-5,7-8H,6H2,1H3
InChIKey
MBGLZEGXOQIZOS-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.98877 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.99605 163.5
[M+Na]+ 337.97799 175.1
[M-H]- 313.98149 169.5
[M+NH4]+ 333.02259 179.1
[M+K]+ 353.95193 168.2
[M+H-H2O]+ 297.98603 157.8
[M+HCOO]- 359.98697 171.4
[M+CH3COO]- 374.00262 199.8
[M+Na-2H]- 335.96344 166.6
[M]+ 314.98822 170.0
[M]- 314.98932 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.