CID 457528

4299-13-2

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S

SMILES

CC(CN1C(=O)C2=CC=CC=C2S1)O

InChI

InChI=1S/C10H11NO2S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)14-11/h2-5,7,12H,6H2,1H3

InChIKey

OWMVXGJDXAJUNR-UHFFFAOYSA-N

Compound name

2-(2-hydroxypropyl)-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 209.05106 Da
Monoisotopic Mass: 1.2
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]+	210.05834	141.7
[M+Na]+	232.04028	152.8
[M-H]-	208.04378	144.9
[M+NH4]+	227.08488	162.7
[M+K]+	248.01422	149.1
[M+H-H2O]+	192.04832	136.5
[M+HCOO]-	254.04926	159.8
[M+CH3COO]-	268.06491	181.7
[M+Na-2H]-	230.02573	144.9
[M]+	209.05051	146.5
[M]-	209.05161	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe