CID 5279444

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

Structural Information

Molecular Formula
C22H12Cl3NO2S2
SMILES
CC1=CC(=NC2=C1C(=O)C(=C(C2=O)SC3=CC=C(C=C3)Cl)SC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H12Cl3NO2S2/c1-11-10-16(25)26-18-17(11)19(27)21(29-14-6-2-12(23)3-7-14)22(20(18)28)30-15-8-4-13(24)5-9-15/h2-10H,1H3
InChIKey
YQAUZAXLXJRYAO-UHFFFAOYSA-N
Compound name
2-chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methylquinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.9375 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.94478 201.0
[M+Na]+ 513.92672 213.1
[M-H]- 489.93022 209.1
[M+NH4]+ 508.97132 211.2
[M+K]+ 529.90066 204.1
[M+H-H2O]+ 473.93476 194.8
[M+HCOO]- 535.93570 197.3
[M+CH3COO]- 549.95135 209.6
[M+Na-2H]- 511.91217 199.0
[M]+ 490.93695 209.3
[M]- 490.93805 209.3
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.