CID 511938

2-benzyl-5-methylsulfonyl-pyridine

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H13NO2S/c1-17(15,16)13-8-7-12(14-10-13)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKey
UQTLGDWACFSCDA-UHFFFAOYSA-N
Compound name
2-benzyl-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.0667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.073976 153.3
[M+Na]+ 270.055918 162.5
[M-H]- 246.059424 159.2
[M+NH4]+ 265.100523 169.7
[M+K]+ 286.029858 157.9
[M+H-H2O]+ 230.063960 145.9
[M+HCOO]- 292.064901 170.9
[M+CH3COO]- 306.080551 189.4
[M+Na-2H]- 268.041366 158.7
[M]+ 247.06615142 156.0
[M]- 247.06724858 156.0
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.