CID 511947

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

Structural Information

Molecular Formula
C14H15NO4S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CC2=NC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C14H15NO4S2/c1-20(16,17)13-6-3-11(4-7-13)9-12-5-8-14(10-15-12)21(2,18)19/h3-8,10H,9H2,1-2H3
InChIKey
SRBOQYNIQAKUBJ-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-2-[(4-methylsulfonylphenyl)methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.04425 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05153 172.3
[M+Na]+ 348.03347 181.8
[M-H]- 324.03697 177.9
[M+NH4]+ 343.07807 185.6
[M+K]+ 364.00741 176.0
[M+H-H2O]+ 308.04151 165.0
[M+HCOO]- 370.04245 183.2
[M+CH3COO]- 384.05810 201.1
[M+Na-2H]- 346.01892 176.0
[M]+ 325.04370 177.1
[M]- 325.04480 177.1
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.