CID 5277040

Schembl1044729

Structural Information

Molecular Formula
C18H14ClFN2O5S
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CS(=O)(=O)N)F
InChI
InChI=1S/C18H14ClFN2O5S/c19-14-2-1-3-15(20)11(14)6-10-4-5-16-12(7-10)17(23)13(18(24)25)8-22(16)9-28(21,26)27/h1-5,7-8H,6,9H2,(H,24,25)(H2,21,26,27)
InChIKey
NDTGMBKCLGJKKI-UHFFFAOYSA-N
Compound name
6-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

424.0296 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.03688 190.9
[M+Na]+ 447.01882 201.6
[M-H]- 423.02232 195.1
[M+NH4]+ 442.06342 201.0
[M+K]+ 462.99276 194.6
[M+H-H2O]+ 407.02686 183.1
[M+HCOO]- 469.02780 199.5
[M+CH3COO]- 483.04345 222.9
[M+Na-2H]- 445.00427 192.4
[M]+ 424.02905 196.3
[M]- 424.03015 196.3
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