CID 118295558

Chembl4747967

Structural Information

Molecular Formula

C₉H₈N₂O₂S

SMILES

CC(=O)NC1=NC2=C(S1)C=CC(=C2)O

InChI

InChI=1S/C9H8N2O2S/c1-5(12)10-9-11-7-4-6(13)2-3-8(7)14-9/h2-4,13H,1H3,(H,10,11,12)

InChIKey

YOMAHEQEXVNJNF-UHFFFAOYSA-N

Compound name

N-(5-hydroxy-1,3-benzothiazol-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 208.03065 Da
Monoisotopic Mass: 1.5
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]+	209.03793	140.4
[M+Na]+	231.01987	151.1
[M-H]-	207.02337	143.7
[M+NH4]+	226.06447	161.0
[M+K]+	246.99381	147.5
[M+H-H2O]+	191.02791	134.9
[M+HCOO]-	253.02885	159.8
[M+CH3COO]-	267.04450	182.9
[M+Na-2H]-	229.00532	144.9
[M]+	208.03010	144.0
[M]-	208.03120	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe