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

literature stripe

Patent stripe

patents stripe