CID 5276999

Schembl1044744

Structural Information

Molecular Formula
C20H17Cl2NO3S
SMILES
CSCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H17Cl2NO3S/c1-27-8-7-23-11-15(20(25)26)19(24)14-10-12(5-6-17(14)23)9-13-3-2-4-16(21)18(13)22/h2-6,10-11H,7-9H2,1H3,(H,25,26)
InChIKey
ZYTYANMWNCYGHG-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-methylsulfanylethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

421.0306 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.03788 189.9
[M+Na]+ 444.01982 200.8
[M-H]- 420.02332 195.0
[M+NH4]+ 439.06442 201.8
[M+K]+ 459.99376 192.6
[M+H-H2O]+ 404.02786 183.5
[M+HCOO]- 466.02880 194.6
[M+CH3COO]- 480.04445 221.6
[M+Na-2H]- 442.00527 189.2
[M]+ 421.03005 198.8
[M]- 421.03115 198.8
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

patents stripe