CID 68707925

2095409-15-5

Structural Information

Molecular Formula

C₈H₈N₂O₃S

SMILES

C1C(=O)NC2=C(S1(=O)=O)C=C(C=C2)N

InChI

InChI=1S/C8H8N2O3S/c9-5-1-2-6-7(3-5)14(12,13)4-8(11)10-6/h1-3H,4,9H2,(H,10,11)

InChIKey

AHFZUDAVGSUUSK-UHFFFAOYSA-N

Compound name

7-amino-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 212.02556 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]+	213.03284	138.6
[M+Na]+	235.01478	148.8
[M-H]-	211.01828	140.5
[M+NH4]+	230.05938	158.6
[M+K]+	250.98872	144.4
[M+H-H2O]+	195.02282	133.5
[M+HCOO]-	257.02376	153.9
[M+CH3COO]-	271.03941	181.7
[M+Na-2H]-	233.00023	144.3
[M]+	212.02501	137.3
[M]-	212.02611	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe