CID 501146

1-oxido-2-(1-phenylbutylsulfonyl)pyridin-1-ium

Structural Information

Molecular Formula
C15H17NO3S
SMILES
CCCC(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H17NO3S/c1-2-8-14(13-9-4-3-5-10-13)20(18,19)15-11-6-7-12-16(15)17/h3-7,9-12,14H,2,8H2,1H3
InChIKey
OZZJBUFLHMQBFN-UHFFFAOYSA-N
Compound name
1-oxido-2-(1-phenylbutylsulfonyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

291.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10021 165.5
[M+Na]+ 314.08215 172.0
[M-H]- 290.08565 169.6
[M+NH4]+ 309.12675 178.7
[M+K]+ 330.05609 162.6
[M+H-H2O]+ 274.09019 162.4
[M+HCOO]- 336.09113 180.6
[M+CH3COO]- 350.10678 188.2
[M+Na-2H]- 312.06760 170.8
[M]+ 291.09238 165.3
[M]- 291.09348 165.3
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