CID 501079

2-(4-ethyl-phenylmethanesulfonyl)-pyridine, 1-oxide

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CCC1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO3S/c1-2-12-6-8-13(9-7-12)11-19(17,18)14-5-3-4-10-15(14)16/h3-10H,2,11H2,1H3
InChIKey
FDTBKTDYPVMOPP-UHFFFAOYSA-N
Compound name
2-[(4-ethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.07727 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 161.4
[M+Na]+ 300.06649 169.6
[M-H]- 276.06999 166.1
[M+NH4]+ 295.11109 175.6
[M+K]+ 316.04043 159.9
[M+H-H2O]+ 260.07453 158.6
[M+HCOO]- 322.07547 177.8
[M+CH3COO]- 336.09112 185.6
[M+Na-2H]- 298.05194 167.6
[M]+ 277.07672 161.8
[M]- 277.07782 161.8
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.