CID 5276976

Schembl1045975

Structural Information

Molecular Formula
C18H14Cl2N2O5S
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CS(=O)(=O)N
InChI
InChI=1S/C18H14Cl2N2O5S/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(7-10)17(23)13(18(24)25)8-22(15)9-28(21,26)27/h1-5,7-8H,6,9H2,(H,24,25)(H2,21,26,27)
InChIKey
UFAPHWSPSVEOFE-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

440.00006 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.00734 192.3
[M+Na]+ 462.98928 203.2
[M-H]- 438.99278 197.6
[M+NH4]+ 458.03388 202.5
[M+K]+ 478.96322 196.2
[M+H-H2O]+ 422.99732 186.6
[M+HCOO]- 484.99826 197.2
[M+CH3COO]- 499.01391 224.2
[M+Na-2H]- 460.97473 194.0
[M]+ 439.99951 200.1
[M]- 440.00061 200.1
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

patents stripe