CID 24694876

1607276-71-0

Structural Information

Molecular Formula

C₈H₁₁N₃O₂S

SMILES

C1=CC=C2C(=C1)NS(=O)(=O)N2CCN

InChI

InChI=1S/C8H11N3O2S/c9-5-6-11-8-4-2-1-3-7(8)10-14(11,12)13/h1-4,10H,5-6,9H2

InChIKey

WLVWTCOFSUWYCQ-UHFFFAOYSA-N

Compound name

2-(2,2-dioxo-1H-2lambda6,1,3-benzothiadiazol-3-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 213.0572 Da
Monoisotopic Mass: -0.5
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]+	214.06448	141.1
[M+Na]+	236.04642	151.7
[M-H]-	212.04992	141.9
[M+NH4]+	231.09102	161.7
[M+K]+	252.02036	147.3
[M+H-H2O]+	196.05446	135.7
[M+HCOO]-	258.05540	157.3
[M+CH3COO]-	272.07105	181.3
[M+Na-2H]-	234.03187	145.7
[M]+	213.05665	141.5
[M]-	213.05775	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe