CID 5279445

2-chloro-4-methyl-6,7-bis(p-tolylsulfanyl)quinoline-5,8-dione

Structural Information

Molecular Formula
C24H18ClNO2S2
SMILES
CC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C(=CC(=N3)Cl)C)SC4=CC=C(C=C4)C
InChI
InChI=1S/C24H18ClNO2S2/c1-13-4-8-16(9-5-13)29-23-21(27)19-15(3)12-18(25)26-20(19)22(28)24(23)30-17-10-6-14(2)7-11-17/h4-12H,1-3H3
InChIKey
UPXLKLFHMYNPJD-UHFFFAOYSA-N
Compound name
2-chloro-4-methyl-6,7-bis[(4-methylphenyl)sulfanyl]quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.04675 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.05403 201.5
[M+Na]+ 474.03597 213.2
[M-H]- 450.03947 211.0
[M+NH4]+ 469.08057 212.5
[M+K]+ 490.00991 203.6
[M+H-H2O]+ 434.04401 193.3
[M+HCOO]- 496.04495 206.8
[M+CH3COO]- 510.06060 211.0
[M+Na-2H]- 472.02142 199.8
[M]+ 451.04620 209.0
[M]- 451.04730 209.0
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.