CID 135966003

Chembl563903

Structural Information

Molecular Formula
C20H20N4O4S
SMILES
CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC=N4)O
InChI
InChI=1S/C20H20N4O4S/c1-12(2)9-11-24-15-8-4-3-6-13(15)17(25)16(20(24)26)18-22-14-7-5-10-21-19(14)29(27,28)23-18/h3-8,10,12,25H,9,11H2,1-2H3,(H,22,23)
InChIKey
LYECOKUXYUEGBC-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-pyrido[3,2-e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1205 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12778 195.6
[M+Na]+ 435.10972 206.4
[M-H]- 411.11322 196.7
[M+NH4]+ 430.15432 203.9
[M+K]+ 451.08366 198.7
[M+H-H2O]+ 395.11776 186.0
[M+HCOO]- 457.11870 202.7
[M+CH3COO]- 471.13435 203.3
[M+Na-2H]- 433.09517 199.3
[M]+ 412.11995 199.2
[M]- 412.12105 199.2
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

No patent data available for this compound.