CID 137643855

Chembl4086555

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N=S2(=O)N

InChI

InChI=1S/C7H6N2O2S/c8-12(11)6-4-2-1-3-5(6)7(10)9-12/h1-4H,(H2,8,9,10,11)

InChIKey

HJLKMRCBLRKKQP-UHFFFAOYSA-N

Compound name

1-amino-1-oxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 182.015 Da
Monoisotopic Mass: 0.8
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]+	183.02228	133.5
[M+Na]+	205.00422	145.4
[M+NH4]+	200.04882	143.5
[M+K]+	220.97816	137.8
[M-H]-	181.00772	135.1
[M+Na-2H]-	202.98967	140.3
[M]+	182.01445	136.1
[M]-	182.01555	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe