CID 392133

Nsc692013

Structural Information

Molecular Formula
C15H11N3O2S
SMILES
CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)SC)C#N)O
InChI
InChI=1S/C15H11N3O2S/c1-9-3-5-10(6-4-9)18-14(19)11(7-16)13(21-2)12(8-17)15(18)20/h3-6,19H,1-2H3
InChIKey
IFXVUSRMEVFKAE-UHFFFAOYSA-N
Compound name
2-hydroxy-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0572 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06448 178.8
[M+Na]+ 320.04642 190.7
[M-H]- 296.04992 183.0
[M+NH4]+ 315.09102 188.4
[M+K]+ 336.02036 185.8
[M+H-H2O]+ 280.05446 162.9
[M+HCOO]- 342.05540 186.3
[M+CH3COO]- 356.07105 227.2
[M+Na-2H]- 318.03187 176.7
[M]+ 297.05665 173.2
[M]- 297.05775 173.2
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.