CID 5277042

Schembl1044538

Structural Information

Molecular Formula
C20H18ClFN2O5S
SMILES
CN(C)S(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C=CC=C3Cl)F)C(=O)O
InChI
InChI=1S/C20H18ClFN2O5S/c1-23(2)30(28,29)11-24-10-15(20(26)27)19(25)14-9-12(6-7-18(14)24)8-13-16(21)4-3-5-17(13)22/h3-7,9-10H,8,11H2,1-2H3,(H,26,27)
InChIKey
KPSHRJCAEVXEKL-UHFFFAOYSA-N
Compound name
6-[(2-chloro-6-fluorophenyl)methyl]-1-(dimethylsulfamoylmethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

452.0609 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06818 198.0
[M+Na]+ 475.05012 207.9
[M-H]- 451.05362 203.8
[M+NH4]+ 470.09472 207.8
[M+K]+ 491.02406 202.3
[M+H-H2O]+ 435.05816 189.6
[M+HCOO]- 497.05910 207.0
[M+CH3COO]- 511.07475 232.2
[M+Na-2H]- 473.03557 199.1
[M]+ 452.06035 206.3
[M]- 452.06145 206.3
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