CID 501201

Schembl7253565

Structural Information

Molecular Formula
C13H11Cl2NO2S
SMILES
CC1=C([N+](=CC=C1)[O-])S(=O)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H11Cl2NO2S/c1-9-4-3-7-16(17)13(9)19(18)8-10-11(14)5-2-6-12(10)15/h2-7H,8H2,1H3
InChIKey
PPWILGCVUNQIBJ-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfinyl]-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.98877 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.99605 162.9
[M+Na]+ 337.97799 172.4
[M-H]- 313.98149 166.8
[M+NH4]+ 333.02259 177.0
[M+K]+ 353.95193 161.3
[M+H-H2O]+ 297.98603 161.9
[M+HCOO]- 359.98697 169.8
[M+CH3COO]- 374.00262 192.5
[M+Na-2H]- 335.96344 164.5
[M]+ 314.98822 166.0
[M]- 314.98932 166.0
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