CID 501144

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

277.07727 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 160.9
[M+Na]+ 300.06649 167.9
[M-H]- 276.06999 165.2
[M+NH4]+ 295.11109 174.7
[M+K]+ 316.04043 158.7
[M+H-H2O]+ 260.07453 158.0
[M+HCOO]- 322.07547 176.3
[M+CH3COO]- 336.09112 185.2
[M+Na-2H]- 298.05194 166.7
[M]+ 277.07672 160.3
[M]- 277.07782 160.3
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