CID 3054012

Brn 1074432

Structural Information

Molecular Formula

C₆H₅N₃O₂S

SMILES

C1=CC2=C(NC=NS2(=O)=O)N=C1

InChI

InChI=1S/C6H5N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-4H,(H,7,8,9)

InChIKey

XTJZVZARRFTFMX-UHFFFAOYSA-N

Compound name

4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 183.01025 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	184.017526	132.0
[M+Na]+	205.999468	143.4
[M-H]-	182.002974	131.8
[M+NH4]+	201.044073	150.8
[M+K]+	221.973408	139.4
[M+H-H2O]+	166.007510	125.5
[M+HCOO]-	228.008451	146.3
[M+CH3COO]-	242.024101	144.9
[M+Na-2H]-	203.984916	140.9
[M]+	183.00970142	132.4
[M]-	183.01079858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe