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

literature stripe

Patent stripe

patents stripe