CID 54676686

Smr000111185

Structural Information

Molecular Formula
C20H21N3O5S
SMILES
CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O
InChI
InChI=1S/C20H21N3O5S/c1-12(2)11-23-15-9-5-3-7-13(15)18(24)17(20(23)26)19(25)22-14-8-4-6-10-16(14)29(21,27)28/h3-10,12,24H,11H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKey
MLWAJOFPYWTUTE-UHFFFAOYSA-N
Compound name
4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

415.12018 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.12746 195.0
[M+Na]+ 438.10940 202.0
[M-H]- 414.11290 199.7
[M+NH4]+ 433.15400 203.8
[M+K]+ 454.08334 197.0
[M+H-H2O]+ 398.11744 186.5
[M+HCOO]- 460.11838 208.3
[M+CH3COO]- 474.13403 227.1
[M+Na-2H]- 436.09485 197.0
[M]+ 415.11963 197.9
[M]- 415.12073 197.9
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.