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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.98345 138.4
[M+Na]+ 233.96539 150.4
[M-H]- 209.96889 140.2
[M+NH4]+ 229.00999 158.6
[M+K]+ 249.93933 144.3
[M+H-H2O]+ 193.97343 134.3
[M+HCOO]- 255.97437 150.2
[M+CH3COO]- 269.99002 151.5
[M+Na-2H]- 231.95084 140.4
[M]+ 210.97562 141.1
[M]- 210.97672 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe