CID 501202

Schembl7253359

Structural Information

Molecular Formula
C13H11Cl2NOS
SMILES
CC1=C([N+](=CC=C1)[O-])SCC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H11Cl2NOS/c1-9-4-3-7-16(17)13(9)18-8-10-11(14)5-2-6-12(10)15/h2-7H,8H2,1H3
InChIKey
XHCAYDKPCYIBBG-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.99384 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.00112 160.9
[M+Na]+ 321.98306 170.7
[M-H]- 297.98656 164.6
[M+NH4]+ 317.02766 175.9
[M+K]+ 337.95700 159.2
[M+H-H2O]+ 281.99110 159.8
[M+HCOO]- 343.99204 168.4
[M+CH3COO]- 358.00769 190.8
[M+Na-2H]- 319.96851 163.3
[M]+ 298.99329 163.8
[M]- 298.99439 163.8
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