CID 501200

Schembl7253383

Structural Information

Molecular Formula
C13H11Cl2NO3S
SMILES
CC1=C([N+](=CC=C1)[O-])S(=O)(=O)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H11Cl2NO3S/c1-9-4-3-7-16(17)13(9)20(18,19)8-10-11(14)5-2-6-12(10)15/h2-7H,8H2,1H3
InChIKey
JSCSVKGWXZXFHV-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfonyl]-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.98367 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.99095 168.5
[M+Na]+ 353.97289 178.6
[M-H]- 329.97639 172.8
[M+NH4]+ 349.01749 182.1
[M+K]+ 369.94683 167.5
[M+H-H2O]+ 313.98093 167.6
[M+HCOO]- 375.98187 175.3
[M+CH3COO]- 389.99752 193.2
[M+Na-2H]- 351.95834 172.4
[M]+ 330.98312 172.2
[M]- 330.98422 172.2
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.