CID 482423

6-(4-bromo-2-chloro-anilino)-7-methylsulfanyl-quinoline-5,8-dione

Structural Information

Molecular Formula
C16H10BrClN2O2S
SMILES
CSC1=C(C(=O)C2=C(C1=O)N=CC=C2)NC3=C(C=C(C=C3)Br)Cl
InChI
InChI=1S/C16H10BrClN2O2S/c1-23-16-13(20-11-5-4-8(17)7-10(11)18)14(21)9-3-2-6-19-12(9)15(16)22/h2-7,20H,1H3
InChIKey
PTOZZRKXWLJMQW-UHFFFAOYSA-N
Compound name
6-(4-bromo-2-chloroanilino)-7-methylsulfanylquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.9335 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.94078 171.2
[M+Na]+ 430.92272 185.6
[M-H]- 406.92622 180.6
[M+NH4]+ 425.96732 187.4
[M+K]+ 446.89666 170.6
[M+H-H2O]+ 390.93076 170.6
[M+HCOO]- 452.93170 182.1
[M+CH3COO]- 466.94735 184.7
[M+Na-2H]- 428.90817 175.8
[M]+ 407.93295 194.7
[M]- 407.93405 194.7
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.