CID 482418

3-[(7-methylsulfanyl-5,8-dioxo-6-quinolyl)amino]benzonitrile

Structural Information

Molecular Formula
C17H11N3O2S
SMILES
CSC1=C(C(=O)C2=C(C1=O)N=CC=C2)NC3=CC=CC(=C3)C#N
InChI
InChI=1S/C17H11N3O2S/c1-23-17-14(20-11-5-2-4-10(8-11)9-18)15(21)12-6-3-7-19-13(12)16(17)22/h2-8,20H,1H3
InChIKey
OAVOERHAHOWGQI-UHFFFAOYSA-N
Compound name
3-[(7-methylsulfanyl-5,8-dioxoquinolin-6-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.0572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06448 179.6
[M+Na]+ 344.04642 191.7
[M-H]- 320.04992 185.0
[M+NH4]+ 339.09102 192.5
[M+K]+ 360.02036 183.9
[M+H-H2O]+ 304.05446 165.2
[M+HCOO]- 366.05540 193.1
[M+CH3COO]- 380.07105 189.1
[M+Na-2H]- 342.03187 181.8
[M]+ 321.05665 176.8
[M]- 321.05775 176.8
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.