CID 776459

84092-99-9

Structural Information

Molecular Formula

C₈H₅NO₂S₂

SMILES

C1=CC2=C(C=C1C(=O)O)SC(=S)N2

InChI

InChI=1S/C8H5NO2S2/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)

InChIKey

GJZGGNOKWQKDIY-UHFFFAOYSA-N

Compound name

2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 210.97617 Da
Monoisotopic Mass: 1.9
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]+	211.98345	140.3
[M+Na]+	233.96539	152.1
[M+NH4]+	229.00999	148.8
[M+K]+	249.93933	144.7
[M-H]-	209.96889	141.1
[M+Na-2H]-	231.95084	144.2
[M]+	210.97562	143.0
[M]-	210.97672	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe