CID 511945

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

Structural Information

Molecular Formula
C14H15NO2S2
SMILES
CSC1=CC=C(C=C1)CC2=NC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C14H15NO2S2/c1-18-13-6-3-11(4-7-13)9-12-5-8-14(10-15-12)19(2,16)17/h3-8,10H,9H2,1-2H3
InChIKey
WRPDIODBMONRFB-UHFFFAOYSA-N
Compound name
2-[(4-methylsulfanylphenyl)methyl]-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0544 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.06168 163.6
[M+Na]+ 316.04362 173.1
[M-H]- 292.04712 169.1
[M+NH4]+ 311.08822 178.6
[M+K]+ 332.01756 166.8
[M+H-H2O]+ 276.05166 156.3
[M+HCOO]- 338.05260 175.3
[M+CH3COO]- 352.06825 198.1
[M+Na-2H]- 314.02907 165.9
[M]+ 293.05385 167.7
[M]- 293.05495 167.7
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.