CID 3041166

2,1,3-benzothia(s iv)diazole-4,7-dione, 5-methyl-

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

CC1=CC(=O)C2=NSN=C2C1=O

InChI

InChI=1S/C7H4N2O2S/c1-3-2-4(10)5-6(7(3)11)9-12-8-5/h2H,1H3

InChIKey

WLLGYTIZXBPKME-UHFFFAOYSA-N

Compound name

5-methyl-2,1,3-benzothiadiazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.99934 Da
Monoisotopic Mass: 0.9
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]+	181.00662	135.8
[M+Na]+	202.98856	148.5
[M+NH4]+	198.03316	144.3
[M+K]+	218.96250	142.5
[M-H]-	178.99206	136.5
[M+Na-2H]-	200.97401	140.0
[M]+	179.99879	138.1
[M]-	179.99989	138.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.