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]+ 276.105276 161.7
[M+Na]+ 298.087218 170.9
[M-H]- 274.090724 167.6
[M+NH4]+ 293.131823 177.4
[M+K]+ 314.061158 165.9
[M+H-H2O]+ 258.095260 154.1
[M+HCOO]- 320.096201 178.7
[M+CH3COO]- 334.111851 196.5
[M+Na-2H]- 296.072666 165.5
[M]+ 275.09745142 165.6
[M]- 275.09854858 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.