CID 5277037

Schembl1076473

Structural Information

Molecular Formula
C20H18Cl2N2O5S
SMILES
CN(C)S(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H18Cl2N2O5S/c1-23(2)30(28,29)11-24-10-15(20(26)27)19(25)14-9-12(6-7-17(14)24)8-13-4-3-5-16(21)18(13)22/h3-7,9-10H,8,11H2,1-2H3,(H,26,27)
InChIKey
AAFUKPJZJOEBAA-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(dimethylsulfamoylmethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

468.03134 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.03862 199.2
[M+Na]+ 491.02056 209.2
[M-H]- 467.02406 206.0
[M+NH4]+ 486.06516 209.1
[M+K]+ 506.99450 203.5
[M+H-H2O]+ 451.02860 192.8
[M+HCOO]- 513.02954 204.5
[M+CH3COO]- 527.04519 233.3
[M+Na-2H]- 489.00601 200.4
[M]+ 468.03079 209.8
[M]- 468.03189 209.8
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

No patent data available for this compound.