CID 464588

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

Structural Information

Molecular Formula
C13H9N3O4S
SMILES
CC1=CNC(=O)C(=C1SC2=NC3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O4S/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
KIKAUYCQFRYPET-UHFFFAOYSA-N
Compound name
4-(1,3-benzoxazol-2-ylsulfanyl)-5-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

303.03137 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03865 162.8
[M+Na]+ 326.02059 173.5
[M-H]- 302.02409 169.1
[M+NH4]+ 321.06519 176.0
[M+K]+ 341.99453 165.0
[M+H-H2O]+ 286.02863 159.9
[M+HCOO]- 348.02957 181.1
[M+CH3COO]- 362.04522 192.5
[M+Na-2H]- 324.00604 169.6
[M]+ 303.03082 166.3
[M]- 303.03192 166.3
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