CID 464593

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

Structural Information

Molecular Formula
C13H11N3O2S
SMILES
CC1=CNC(=O)C(=C1SC2=NC3=CC=CC=C3O2)N
InChI
InChI=1S/C13H11N3O2S/c1-7-6-15-12(17)10(14)11(7)19-13-16-8-4-2-3-5-9(8)18-13/h2-6H,14H2,1H3,(H,15,17)
InChIKey
RXZBCMFQHKTVPW-UHFFFAOYSA-N
Compound name
3-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-5-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

273.0572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06448 158.3
[M+Na]+ 296.04642 171.2
[M-H]- 272.04992 164.2
[M+NH4]+ 291.09102 173.7
[M+K]+ 312.02036 165.7
[M+H-H2O]+ 256.05446 151.4
[M+HCOO]- 318.05540 176.3
[M+CH3COO]- 332.07105 171.3
[M+Na-2H]- 294.03187 162.3
[M]+ 273.05665 162.5
[M]- 273.05775 162.5
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.