CID 501195

Schembl11191860

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CC1=C([N+](=CC=C1)[O-])S(=O)(=O)CC2=CC=CC=C2C
InChI
InChI=1S/C14H15NO3S/c1-11-6-3-4-8-13(11)10-19(17,18)14-12(2)7-5-9-15(14)16/h3-9H,10H2,1-2H3
InChIKey
TZFRXDXILDLCNQ-UHFFFAOYSA-N
Compound name
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 160.9
[M+Na]+ 300.06649 169.9
[M-H]- 276.06999 165.9
[M+NH4]+ 295.11109 175.3
[M+K]+ 316.04043 160.3
[M+H-H2O]+ 260.07453 158.2
[M+HCOO]- 322.07547 177.2
[M+CH3COO]- 336.09112 186.7
[M+Na-2H]- 298.05194 166.4
[M]+ 277.07672 161.7
[M]- 277.07782 161.7
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