CID 501105

60264-27-9

Structural Information

Molecular Formula
C12H9Cl2NO3S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC(=C(C=C2)Cl)Cl)[O-]
InChI
InChI=1S/C12H9Cl2NO3S/c13-10-5-4-9(7-11(10)14)8-19(17,18)12-3-1-2-6-15(12)16/h1-7H,8H2
InChIKey
QGFCJYDNCWNHQF-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

316.96802 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.97530 164.3
[M+Na]+ 339.95724 174.1
[M-H]- 315.96074 168.5
[M+NH4]+ 335.00184 178.2
[M+K]+ 355.93118 163.2
[M+H-H2O]+ 299.96528 163.4
[M+HCOO]- 361.96622 171.5
[M+CH3COO]- 375.98187 189.1
[M+Na-2H]- 337.94269 169.3
[M]+ 316.96747 167.4
[M]- 316.96857 167.4
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