CID 15372

1615-06-1

Structural Information

Molecular Formula

C₆H₆N₂O₂S

SMILES

C1=CC=C2C(=C1)NS(=O)(=O)N2

InChI

InChI=1S/C6H6N2O2S/c9-11(10)7-5-3-1-2-4-6(5)8-11/h1-4,7-8H

InChIKey

AUAGRMVWKUSEBX-UHFFFAOYSA-N

Compound name

1,3-dihydro-2lambda6,1,3-benzothiadiazole 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 146
Patents: 170.015 Da
Monoisotopic Mass: 1.1
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]+	171.02228	130.0
[M+Na]+	193.00422	141.1
[M-H]-	169.00772	130.1
[M+NH4]+	188.04882	152.0
[M+K]+	208.97816	136.9
[M+H-H2O]+	153.01226	125.3
[M+HCOO]-	215.01320	145.1
[M+CH3COO]-	229.02885	143.3
[M+Na-2H]-	190.98967	136.0
[M]+	170.01445	129.2
[M]-	170.01555	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe