CID 3050834

2-(2-(2,4-xylylsulfonyl)ethyl)pyridine hydrochloride

Structural Information

Molecular Formula
C15H17NO2S
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)CCC2=CC=CC=N2)C
InChI
InChI=1S/C15H17NO2S/c1-12-6-7-15(13(2)11-12)19(17,18)10-8-14-5-3-4-9-16-14/h3-7,9,11H,8,10H2,1-2H3
InChIKey
NPCNCQVLYMXHBO-UHFFFAOYSA-N
Compound name
2-[2-(2,4-dimethylphenyl)sulfonylethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.098 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 161.7
[M+Na]+ 298.08722 170.9
[M-H]- 274.09072 167.6
[M+NH4]+ 293.13182 177.4
[M+K]+ 314.06116 165.9
[M+H-H2O]+ 258.09526 154.1
[M+HCOO]- 320.09620 178.7
[M+CH3COO]- 334.11185 196.5
[M+Na-2H]- 296.07267 165.5
[M]+ 275.09745 165.6
[M]- 275.09855 165.6
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.