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]+ 248.07398 153.3
[M+Na]+ 270.05592 162.5
[M-H]- 246.05942 159.2
[M+NH4]+ 265.10052 169.7
[M+K]+ 286.02986 157.9
[M+H-H2O]+ 230.06396 145.9
[M+HCOO]- 292.06490 170.9
[M+CH3COO]- 306.08055 189.4
[M+Na-2H]- 268.04137 158.7
[M]+ 247.06615 156.0
[M]- 247.06725 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.