CID 5279432

6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione

Structural Information

Molecular Formula
C25H21NO2S2
SMILES
CC1=C(C=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C=CC=N3)SC4=CC(=C(C=C4)C)C)C
InChI
InChI=1S/C25H21NO2S2/c1-14-7-9-18(12-16(14)3)29-24-22(27)20-6-5-11-26-21(20)23(28)25(24)30-19-10-8-15(2)17(4)13-19/h5-13H,1-4H3
InChIKey
UIARBVQQCDMRAG-UHFFFAOYSA-N
Compound name
6,7-bis[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.10138 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10866 200.2
[M+Na]+ 454.09060 210.9
[M-H]- 430.09410 209.4
[M+NH4]+ 449.13520 211.0
[M+K]+ 470.06454 201.9
[M+H-H2O]+ 414.09864 190.9
[M+HCOO]- 476.09958 209.5
[M+CH3COO]- 490.11523 209.6
[M+Na-2H]- 452.07605 198.3
[M]+ 431.10083 205.7
[M]- 431.10193 205.7
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.