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]+ 184.00629 131.3
[M+Na]+ 205.98823 143.8
[M-H]- 181.99173 132.4
[M+NH4]+ 201.03283 152.1
[M+K]+ 221.96217 139.0
[M+H-H2O]+ 165.99627 127.2
[M+HCOO]- 227.99721 148.5
[M+CH3COO]- 242.01286 145.4
[M+Na-2H]- 203.97368 135.8
[M]+ 182.99846 133.8
[M]- 182.99956 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.