CID 16038317

2-mercaptobenzothiazole-cis-6,7-dihydrodiol

Structural Information

Molecular Formula
C7H7NO2S2
SMILES
C1=CC2=C([C@H]([C@H]1O)O)SC(=S)N2
InChI
InChI=1S/C7H7NO2S2/c9-4-2-1-3-6(5(4)10)12-7(11)8-3/h1-2,4-5,9-10H,(H,8,11)/t4-,5-/m0/s1
InChIKey
JUMUCIQWQNJPGC-WHFBIAKZSA-N
Compound name
(6S,7S)-6,7-dihydroxy-6,7-dihydro-3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

200.99182 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.99910 135.8
[M+Na]+ 223.98104 146.5
[M-H]- 199.98454 135.6
[M+NH4]+ 219.02564 155.9
[M+K]+ 239.95498 140.3
[M+H-H2O]+ 183.98908 132.3
[M+HCOO]- 245.99002 144.4
[M+CH3COO]- 260.00567 148.0
[M+Na-2H]- 221.96649 136.6
[M]+ 200.99127 135.3
[M]- 200.99237 135.3
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.