CID 64788

22094-61-7

Structural Information

Molecular Formula

C₇H₆N₂O₃S

SMILES

C1=CC2=C(C=C1N)C(=O)NS2(=O)=O

InChI

InChI=1S/C7H6N2O3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,8H2,(H,9,10)

InChIKey

XHLASMNHDRLNJQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 198.00992 Da
Monoisotopic Mass: 0.2
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]+	199.01720	134.9
[M+Na]+	220.99914	146.8
[M-H]-	197.00264	137.6
[M+NH4]+	216.04374	157.5
[M+K]+	236.97308	142.6
[M+H-H2O]+	181.00718	130.8
[M+HCOO]-	243.00812	152.9
[M+CH3COO]-	257.02377	178.1
[M+Na-2H]-	218.98459	139.6
[M]+	198.00937	135.6
[M]-	198.01047	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe