CID 501069

62381-78-6

Structural Information

Molecular Formula
C13H13NO3S
SMILES
CC1=CC(=CC=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H13NO3S/c1-11-5-4-6-12(9-11)10-18(16,17)13-7-2-3-8-14(13)15/h2-9H,10H2,1H3
InChIKey
QKVXYPXHBAUJFJ-UHFFFAOYSA-N
Compound name
2-[(3-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

263.0616 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06888 156.8
[M+Na]+ 286.05082 165.5
[M-H]- 262.05432 161.7
[M+NH4]+ 281.09542 171.6
[M+K]+ 302.02476 156.0
[M+H-H2O]+ 246.05886 154.2
[M+HCOO]- 308.05980 173.6
[M+CH3COO]- 322.07545 182.6
[M+Na-2H]- 284.03627 163.4
[M]+ 263.06105 156.9
[M]- 263.06215 156.9
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.