CID 54686153

663195-61-7

Structural Information

Molecular Formula
C21H13Cl2NO2S
SMILES
C1=CC(=CC(=C1)SC2=CC=C(C=C2)Cl)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O
InChI
InChI=1S/C21H13Cl2NO2S/c22-13-4-7-15(8-5-13)27-16-3-1-2-12(10-16)19-20(25)17-9-6-14(23)11-18(17)24-21(19)26/h1-11H,(H2,24,25,26)
InChIKey
KPQTWTKDQCMIFX-UHFFFAOYSA-N
Compound name
7-chloro-3-[3-(4-chlorophenyl)sulfanylphenyl]-4-hydroxy-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.0044 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.01168 188.5
[M+Na]+ 435.99362 200.4
[M-H]- 411.99712 195.4
[M+NH4]+ 431.03822 199.7
[M+K]+ 451.96756 190.4
[M+H-H2O]+ 396.00166 181.2
[M+HCOO]- 458.00260 193.4
[M+CH3COO]- 472.01825 198.2
[M+Na-2H]- 433.97907 190.1
[M]+ 413.00385 193.6
[M]- 413.00495 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.