CID 5279440

6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione

Structural Information

Molecular Formula
C21H9F4NO2S2
SMILES
C1=CC2=C(C(=O)C(=C(C2=O)SC3=C(C=C(C=C3)F)F)SC4=C(C=C(C=C4)F)F)N=C1
InChI
InChI=1S/C21H9F4NO2S2/c22-10-3-5-15(13(24)8-10)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-16-6-4-11(23)9-14(16)25/h1-9H
InChIKey
JQYCNJJZPYFNMH-UHFFFAOYSA-N
Compound name
6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.0011 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.00838 195.1
[M+Na]+ 469.99032 207.7
[M-H]- 445.99382 199.4
[M+NH4]+ 465.03492 204.9
[M+K]+ 485.96426 197.3
[M+H-H2O]+ 429.99836 182.5
[M+HCOO]- 491.99930 201.5
[M+CH3COO]- 506.01495 203.7
[M+Na-2H]- 467.97577 192.7
[M]+ 447.00055 195.7
[M]- 447.00165 195.7
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.