CID 137643855

995-154-7

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	131.2
[M+Na]+	205.00422	143.7
[M-H]-	181.00772	135.4
[M+NH4]+	200.04882	155.2
[M+K]+	220.97816	140.2
[M+H-H2O]+	165.01226	126.5
[M+HCOO]-	227.01320	151.9
[M+CH3COO]-	241.02885	146.3
[M+Na-2H]-	202.98967	137.6
[M]+	182.01445	133.9
[M]-	182.01555	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe