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

literature stripe

Patent stripe

patents stripe