CID 501223

Schembl5953285

Structural Information

Molecular Formula
C12H9Cl2NO3S
SMILES
C1=CC=C(C=C1)C(S(=O)(=O)C2=[N+](C=C(C=C2)Cl)[O-])Cl
InChI
InChI=1S/C12H9Cl2NO3S/c13-10-6-7-11(15(16)8-10)19(17,18)12(14)9-4-2-1-3-5-9/h1-8,12H
InChIKey
QFOZJPFMENGATL-UHFFFAOYSA-N
Compound name
5-chloro-2-[chloro(phenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

316.96802 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.97530 162.8
[M+Na]+ 339.95724 171.5
[M-H]- 315.96074 166.8
[M+NH4]+ 335.00184 176.4
[M+K]+ 355.93118 161.0
[M+H-H2O]+ 299.96528 162.0
[M+HCOO]- 361.96622 169.1
[M+CH3COO]- 375.98187 188.7
[M+Na-2H]- 337.94269 167.6
[M]+ 316.96747 165.0
[M]- 316.96857 165.0
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