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

8
Patents

316.96802 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.975296 162.8
[M+Na]+ 339.957238 171.5
[M-H]- 315.960744 166.8
[M+NH4]+ 335.001843 176.4
[M+K]+ 355.931178 161.0
[M+H-H2O]+ 299.965280 162.0
[M+HCOO]- 361.966221 169.1
[M+CH3COO]- 375.981871 188.7
[M+Na-2H]- 337.942686 167.6
[M]+ 316.96747142 165.0
[M]- 316.96856858 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