CID 392159

Nsc692039

Structural Information

Molecular Formula
C15H12N4OS
SMILES
CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)SC)C#N)N
InChI
InChI=1S/C15H12N4OS/c1-9-3-5-10(6-4-9)19-14(18)11(7-16)13(21-2)12(8-17)15(19)20/h3-6H,18H2,1-2H3
InChIKey
IYMRICVAIBMPNR-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07318 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08046 181.0
[M+Na]+ 319.06240 192.5
[M-H]- 295.06590 185.5
[M+NH4]+ 314.10700 190.6
[M+K]+ 335.03634 187.7
[M+H-H2O]+ 279.07044 164.8
[M+HCOO]- 341.07138 189.3
[M+CH3COO]- 355.08703 230.2
[M+Na-2H]- 317.04785 178.6
[M]+ 296.07263 174.5
[M]- 296.07373 174.5
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

No patent data available for this compound.