CID 482419

6-[n-(4-bromo-2-methylphenyl)amino]-7-methylthio-5,8-quinolinedione

Structural Information

Molecular Formula
C17H13BrN2O2S
SMILES
CC1=C(C=CC(=C1)Br)NC2=C(C(=O)C3=C(C2=O)C=CC=N3)SC
InChI
InChI=1S/C17H13BrN2O2S/c1-9-8-10(18)5-6-12(9)20-14-15(21)11-4-3-7-19-13(11)16(22)17(14)23-2/h3-8,20H,1-2H3
InChIKey
VLOZJDMGIXFKGX-UHFFFAOYSA-N
Compound name
6-(4-bromo-2-methylanilino)-7-methylsulfanylquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.9881 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.99538 170.6
[M+Na]+ 410.97732 183.7
[M-H]- 386.98082 179.9
[M+NH4]+ 406.02192 186.7
[M+K]+ 426.95126 169.9
[M+H-H2O]+ 370.98536 168.9
[M+HCOO]- 432.98630 185.5
[M+CH3COO]- 447.00195 183.9
[M+Na-2H]- 408.96277 175.0
[M]+ 387.98755 192.4
[M]- 387.98865 192.4
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.