CID 511951

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

Structural Information

Molecular Formula
C14H13Cl2NO2S
SMILES
CCS(=O)(=O)C1=CN=C(C=C1)CC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H13Cl2NO2S/c1-2-20(18,19)12-5-4-11(17-9-12)7-10-3-6-13(15)14(16)8-10/h3-6,8-9H,2,7H2,1H3
InChIKey
YNHVVYUMSGFTIR-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-5-ethylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0044 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01168 168.0
[M+Na]+ 351.99362 179.1
[M-H]- 327.99712 173.7
[M+NH4]+ 347.03822 183.0
[M+K]+ 367.96756 172.0
[M+H-H2O]+ 312.00166 162.0
[M+HCOO]- 374.00260 175.5
[M+CH3COO]- 388.01825 202.7
[M+Na-2H]- 349.97907 170.5
[M]+ 329.00385 174.8
[M]- 329.00495 174.8
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.