CID 5279430

6,7-bis(p-tolylsulfanyl)quinoline-5,8-dione

Structural Information

Molecular Formula
C23H17NO2S2
SMILES
CC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C=CC=N3)SC4=CC=C(C=C4)C
InChI
InChI=1S/C23H17NO2S2/c1-14-5-9-16(10-6-14)27-22-20(25)18-4-3-13-24-19(18)21(26)23(22)28-17-11-7-15(2)8-12-17/h3-13H,1-2H3
InChIKey
OXUJVROGQMFGNI-UHFFFAOYSA-N
Compound name
6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.07007 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07735 192.1
[M+Na]+ 426.05929 202.4
[M-H]- 402.06279 201.1
[M+NH4]+ 421.10389 203.6
[M+K]+ 442.03323 193.6
[M+H-H2O]+ 386.06733 183.0
[M+HCOO]- 448.06827 202.3
[M+CH3COO]- 462.08392 201.8
[M+Na-2H]- 424.04474 192.4
[M]+ 403.06952 196.2
[M]- 403.07062 196.2
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.