CID 16038321

2,6,7-trihydroxybenzothiazole

Structural Information

Molecular Formula
C7H5NO3S
SMILES
C1=CC(=C(C2=C1NC(=O)S2)O)O
InChI
InChI=1S/C7H5NO3S/c9-4-2-1-3-6(5(4)10)12-7(11)8-3/h1-2,9-10H,(H,8,11)
InChIKey
PDLXEYWOIWKESK-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

182.99901 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.006286 131.3
[M+Na]+ 205.988228 143.8
[M-H]- 181.991734 132.4
[M+NH4]+ 201.032833 152.1
[M+K]+ 221.962168 139.0
[M+H-H2O]+ 165.996270 127.2
[M+HCOO]- 227.997211 148.5
[M+CH3COO]- 242.012861 145.4
[M+Na-2H]- 203.973676 135.8
[M]+ 182.99846142 133.8
[M]- 182.99955858 133.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.