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

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]+	201.999096	135.8
[M+Na]+	223.981038	146.5
[M-H]-	199.984544	135.6
[M+NH4]+	219.025643	155.9
[M+K]+	239.954978	140.3
[M+H-H2O]+	183.989080	132.3
[M+HCOO]-	245.990021	144.4
[M+CH3COO]-	260.005671	148.0
[M+Na-2H]-	221.966486	136.6
[M]+	200.99127142	135.3
[M]-	200.99236858	135.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.