CID 135965891

Chembl560664

Structural Information

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

1
Patents

412.1205 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.127776 195.6
[M+Na]+ 435.109718 206.4
[M-H]- 411.113224 196.7
[M+NH4]+ 430.154323 203.9
[M+K]+ 451.083658 198.7
[M+H-H2O]+ 395.117760 186.0
[M+HCOO]- 457.118701 202.7
[M+CH3COO]- 471.134351 203.3
[M+Na-2H]- 433.095166 199.3
[M]+ 412.11995142 199.2
[M]- 412.12104858 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

patents stripe