CID 461499

Chembl157014

Structural Information

Molecular Formula
C8H9NO2S2
SMILES
C1=CC=C2C(=C1)SN(S2=O)CCO
InChI
InChI=1S/C8H9NO2S2/c10-6-5-9-12-7-3-1-2-4-8(7)13(9)11/h1-4,10H,5-6H2
InChIKey
YRQKOJDALAOANK-UHFFFAOYSA-N
Compound name
2-(1-oxo-1lambda4,3,2-benzodithiazol-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

215.00748 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.01476 140.3
[M+Na]+ 237.99670 150.7
[M-H]- 214.00020 142.6
[M+NH4]+ 233.04130 161.0
[M+K]+ 253.97064 146.2
[M+H-H2O]+ 198.00474 135.8
[M+HCOO]- 260.00568 151.7
[M+CH3COO]- 274.02133 153.1
[M+Na-2H]- 235.98215 141.9
[M]+ 215.00693 143.3
[M]- 215.00803 143.3
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

patents stripe