CID 511949

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

Structural Information

Molecular Formula
C13H12ClNO2S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClNO2S/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
IRVHSLIYSDONPL-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.02774 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.03502 158.6
[M+Na]+ 304.01696 169.3
[M-H]- 280.02046 164.9
[M+NH4]+ 299.06156 174.9
[M+K]+ 319.99090 163.2
[M+H-H2O]+ 264.02500 152.0
[M+HCOO]- 326.02594 171.6
[M+CH3COO]- 340.04159 194.3
[M+Na-2H]- 302.00241 163.0
[M]+ 281.02719 163.8
[M]- 281.02829 163.8
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.