CID 9816183

220752-37-4

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S

SMILES

CNCC(C1=C2C(=C(C=C1)O)NC(=O)S2)O

InChI

InChI=1S/C10H12N2O3S/c1-11-4-7(14)5-2-3-6(13)8-9(5)16-10(15)12-8/h2-3,7,11,13-14H,4H2,1H3,(H,12,15)

InChIKey

AWWPNKWNJLNEKN-UHFFFAOYSA-N

Compound name

4-hydroxy-7-[1-hydroxy-2-(methylamino)ethyl]-3H-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 12
Patents: 240.05687 Da
Monoisotopic Mass: 0.0
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]+	241.064146	148.2
[M+Na]+	263.046088	158.0
[M-H]-	239.049594	148.7
[M+NH4]+	258.090693	166.1
[M+K]+	279.020028	152.9
[M+H-H2O]+	223.054130	143.0
[M+HCOO]-	285.055071	164.3
[M+CH3COO]-	299.070721	185.3
[M+Na-2H]-	261.031536	150.9
[M]+	240.05632142	150.4
[M]-	240.05741858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe