CID 135446995

Schembl6687158

Structural Information

Molecular Formula
C21H22N4O4S
SMILES
CC(C)CCN1C2=CC=CC(=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)N
InChI
InChI=1S/C21H22N4O4S/c1-12(2)10-11-25-15-8-5-6-13(22)17(15)19(26)18(21(25)27)20-23-14-7-3-4-9-16(14)30(28,29)24-20/h3-9,12,26H,10-11,22H2,1-2H3,(H,23,24)
InChIKey
ICOMRTKHPSAJCM-UHFFFAOYSA-N
Compound name
5-amino-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

426.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14345 199.0
[M+Na]+ 449.12539 209.2
[M-H]- 425.12889 201.0
[M+NH4]+ 444.16999 207.7
[M+K]+ 465.09933 201.6
[M+H-H2O]+ 409.13343 190.0
[M+HCOO]- 471.13437 207.3
[M+CH3COO]- 485.15002 206.6
[M+Na-2H]- 447.11084 201.7
[M]+ 426.13562 201.5
[M]- 426.13672 201.5
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