CID 493627

Chembl15085

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₄S

SMILES

C#CCOCN1C(=O)C2=CC=CC=C2NS1(=O)=O

InChI

InChI=1S/C11H10N2O4S/c1-2-7-17-8-13-11(14)9-5-3-4-6-10(9)12-18(13,15)16/h1,3-6,12H,7-8H2

InChIKey

SAFJZBIGKGPAJP-UHFFFAOYSA-N

Compound name

2,2-dioxo-3-(prop-2-ynoxymethyl)-1H-2lambda6,1,3-benzothiadiazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 266.03613 Da
Monoisotopic Mass: 2.1
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]+	267.043406	157.4
[M+Na]+	289.025348	169.5
[M-H]-	265.028854	157.0
[M+NH4]+	284.069953	172.3
[M+K]+	304.999288	163.5
[M+H-H2O]+	249.033390	145.3
[M+HCOO]-	311.034331	165.5
[M+CH3COO]-	325.049981	196.8
[M+Na-2H]-	287.010796	160.9
[M]+	266.03558142	154.4
[M]-	266.03667858	154.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.