CID 199850

5108-51-0

Structural Information

Molecular Formula

C₈H₉N₃O₂S

SMILES

C1=CC=C2C(=C1)NC(=NS2(=O)=O)CN

InChI

InChI=1S/C8H9N3O2S/c9-5-8-10-6-3-1-2-4-7(6)14(12,13)11-8/h1-4H,5,9H2,(H,10,11)

InChIKey

ZZGWLBWQVFGUFP-UHFFFAOYSA-N

Compound name

(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.04155 Da
Monoisotopic Mass: -0.6
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]+	212.04883	139.6
[M+Na]+	234.03077	150.1
[M-H]-	210.03427	140.2
[M+NH4]+	229.07537	158.3
[M+K]+	250.00471	145.3
[M+H-H2O]+	194.03881	133.6
[M+HCOO]-	256.03975	154.9
[M+CH3COO]-	270.05540	151.9
[M+Na-2H]-	232.01622	146.8
[M]+	211.04100	139.1
[M]-	211.04210	139.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.