CID 464592

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

Structural Information

Molecular Formula
C11H9N3O3S
SMILES
CC1=CNC(=O)C(=C1SC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O3S/c1-7-6-13-11(15)9(14(16)17)10(7)18-8-4-2-3-5-12-8/h2-6H,1H3,(H,13,15)
InChIKey
KIJAPJAGZPLNDF-UHFFFAOYSA-N
Compound name
5-methyl-3-nitro-4-pyridin-2-ylsulfanyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

263.03647 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.043746 152.8
[M+Na]+ 286.025688 161.5
[M-H]- 262.029194 156.5
[M+NH4]+ 281.070293 165.8
[M+K]+ 301.999628 151.9
[M+H-H2O]+ 246.033730 149.2
[M+HCOO]- 308.034671 170.3
[M+CH3COO]- 322.050321 185.5
[M+Na-2H]- 284.011136 158.7
[M]+ 263.03592142 152.0
[M]- 263.03701858 152.0
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