CID 5276970

Schembl1043584

Structural Information

Molecular Formula
C20H18Cl2N2O5S
SMILES
CS(=O)(=O)NCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H18Cl2N2O5S/c1-30(28,29)23-7-8-24-11-15(20(26)27)19(25)14-10-12(5-6-17(14)24)9-13-3-2-4-16(21)18(13)22/h2-6,10-11,23H,7-9H2,1H3,(H,26,27)
InChIKey
GUTQJGQNTQUSHL-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-[2-(methanesulfonamido)ethyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

468.03134 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.03862 200.3
[M+Na]+ 491.02056 210.3
[M-H]- 467.02406 205.7
[M+NH4]+ 486.06516 209.6
[M+K]+ 506.99450 203.2
[M+H-H2O]+ 451.02860 194.0
[M+HCOO]- 513.02954 205.1
[M+CH3COO]- 527.04519 230.3
[M+Na-2H]- 489.00601 202.0
[M]+ 468.03079 209.6
[M]- 468.03189 209.6
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.