CID 464589

2(1h)-pyridinone, 4-(2-benzothiazolylthio)-5-methyl-3-nitro-

Structural Information

Molecular Formula
C13H9N3O3S2
SMILES
CC1=CNC(=O)C(=C1SC2=NC3=CC=CC=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O3S2/c1-7-6-14-12(17)10(16(18)19)11(7)21-13-15-8-4-2-3-5-9(8)20-13/h2-6H,1H3,(H,14,17)
InChIKey
VZBMNOFXVNZPQT-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

319.00854 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01582 164.4
[M+Na]+ 341.99776 175.1
[M-H]- 318.00126 169.5
[M+NH4]+ 337.04236 178.5
[M+K]+ 357.97170 163.8
[M+H-H2O]+ 302.00580 162.1
[M+HCOO]- 364.00674 177.8
[M+CH3COO]- 378.02239 194.7
[M+Na-2H]- 339.98321 169.1
[M]+ 319.00799 166.5
[M]- 319.00909 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe