CID 501219

Schembl5953519

Structural Information

Molecular Formula
C12H10ClNOS
SMILES
C1=CC=C(C=C1)CSC2=[N+](C=C(C=C2)Cl)[O-]
InChI
InChI=1S/C12H10ClNOS/c13-11-6-7-12(14(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
SJSGKBHUBWZVIE-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-chloro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

251.01717 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.02445 150.6
[M+Na]+ 274.00639 159.4
[M-H]- 250.00989 154.8
[M+NH4]+ 269.05099 166.7
[M+K]+ 289.98033 148.8
[M+H-H2O]+ 234.01443 148.7
[M+HCOO]- 296.01537 163.7
[M+CH3COO]- 310.03102 181.1
[M+Na-2H]- 271.99184 155.7
[M]+ 251.01662 151.5
[M]- 251.01772 151.5
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.