CID 5277036

Schembl1044438

Structural Information

Molecular Formula
C19H16Cl2N2O5S
SMILES
CNS(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H16Cl2N2O5S/c1-22-29(27,28)10-23-9-14(19(25)26)18(24)13-8-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8-9,22H,7,10H2,1H3,(H,25,26)
InChIKey
CCLFBQQRTATZEQ-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfamoylmethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

454.0157 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02298 196.1
[M+Na]+ 477.00492 206.5
[M-H]- 453.00842 201.6
[M+NH4]+ 472.04952 205.9
[M+K]+ 492.97886 199.6
[M+H-H2O]+ 437.01296 190.0
[M+HCOO]- 499.01390 201.2
[M+CH3COO]- 513.02955 227.5
[M+Na-2H]- 474.99037 198.2
[M]+ 454.01515 205.1
[M]- 454.01625 205.1
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.