CID 5277041

Schembl1045365

Structural Information

Molecular Formula
C19H16ClFN2O5S
SMILES
CNS(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C=CC=C3Cl)F)C(=O)O
InChI
InChI=1S/C19H16ClFN2O5S/c1-22-29(27,28)10-23-9-14(19(25)26)18(24)13-8-11(5-6-17(13)23)7-12-15(20)3-2-4-16(12)21/h2-6,8-9,22H,7,10H2,1H3,(H,25,26)
InChIKey
VKEMLKOPRXGCAR-UHFFFAOYSA-N
Compound name
6-[(2-chloro-6-fluorophenyl)methyl]-1-(methylsulfamoylmethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

438.04526 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.05254 194.6
[M+Na]+ 461.03448 204.9
[M-H]- 437.03798 199.2
[M+NH4]+ 456.07908 204.3
[M+K]+ 477.00842 198.0
[M+H-H2O]+ 421.04252 186.5
[M+HCOO]- 483.04346 203.5
[M+CH3COO]- 497.05911 226.3
[M+Na-2H]- 459.01993 196.7
[M]+ 438.04471 201.3
[M]- 438.04581 201.3
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