CID 501246

2-[1-(2,5-dimethylphenyl)ethylsulfonyl]pyridine

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CC1=CC(=C(C=C1)C)C(C)S(=O)(=O)C2=CC=CC=N2
InChI
InChI=1S/C15H17NO2S/c1-11-7-8-12(2)14(10-11)13(3)19(17,18)15-6-4-5-9-16-15/h4-10,13H,1-3H3
InChIKey
OPNNSXHSIFWTOI-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)ethylsulfonyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

275.098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 161.0
[M+Na]+ 298.08722 169.9
[M-H]- 274.09072 167.0
[M+NH4]+ 293.13182 176.6
[M+K]+ 314.06116 165.5
[M+H-H2O]+ 258.09526 153.6
[M+HCOO]- 320.09620 176.9
[M+CH3COO]- 334.11185 197.4
[M+Na-2H]- 296.07267 163.9
[M]+ 275.09745 164.3
[M]- 275.09855 164.3
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

patents stripe