CID 5279441

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

Structural Information

Molecular Formula
C25H21NO2S2
SMILES
CCC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C=CC=N3)SC4=CC=C(C=C4)CC
InChI
InChI=1S/C25H21NO2S2/c1-3-16-7-11-18(12-8-16)29-24-22(27)20-6-5-15-26-21(20)23(28)25(24)30-19-13-9-17(4-2)10-14-19/h5-15H,3-4H2,1-2H3
InChIKey
MGILGDUBAWIDOJ-UHFFFAOYSA-N
Compound name
6,7-bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.10138 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10866 200.2
[M+Na]+ 454.09060 209.5
[M-H]- 430.09410 208.8
[M+NH4]+ 449.13520 210.6
[M+K]+ 470.06454 200.3
[M+H-H2O]+ 414.09864 190.7
[M+HCOO]- 476.09958 209.7
[M+CH3COO]- 490.11523 209.1
[M+Na-2H]- 452.07605 199.6
[M]+ 431.10083 204.9
[M]- 431.10193 204.9
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.