CID 338777

22952-20-1

Structural Information

Molecular Formula

C₇H₄N₂O₅S

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NS2(=O)=O

InChI

InChI=1S/C7H4N2O5S/c10-7-5-3-4(9(11)12)1-2-6(5)15(13,14)8-7/h1-3H,(H,8,10)

InChIKey

KABUZPWVPGUDIR-UHFFFAOYSA-N

Compound name

5-nitro-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 227.98409 Da
Monoisotopic Mass: 0.7
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]+	228.99137	141.7
[M+Na]+	250.97331	152.8
[M+NH4]+	246.01791	149.7
[M+K]+	266.94725	149.4
[M-H]-	226.97681	142.0
[M+Na-2H]-	248.95876	146.0
[M]+	227.98354	143.5
[M]-	227.98464	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe