CID 464590

172469-88-4

Structural Information

Molecular Formula
C9H9N3O3S2
SMILES
CC1=CNC(=O)C(=C1SC2=NCCS2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O3S2/c1-5-4-11-8(13)6(12(14)15)7(5)17-9-10-2-3-16-9/h4H,2-3H2,1H3,(H,11,13)
InChIKey
KBMYGTVRQXGYCZ-UHFFFAOYSA-N
Compound name
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-5-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

271.00854 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.01582 153.3
[M+Na]+ 293.99776 161.9
[M-H]- 270.00126 156.9
[M+NH4]+ 289.04236 168.2
[M+K]+ 309.97170 152.2
[M+H-H2O]+ 254.00580 151.1
[M+HCOO]- 316.00674 165.4
[M+CH3COO]- 330.02239 183.9
[M+Na-2H]- 291.98321 155.1
[M]+ 271.00799 151.7
[M]- 271.00909 151.7
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.