CID 2049882

2-chloro-4,7-dimethoxy-1,3-benzothiazole

Structural Information

Molecular Formula

C₉H₈ClNO₂S

SMILES

COC1=C2C(=C(C=C1)OC)SC(=N2)Cl

InChI

InChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3

InChIKey

HHZVUGPLXAGVOJ-UHFFFAOYSA-N

Compound name

2-chloro-4,7-dimethoxy-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 228.99643 Da
Monoisotopic Mass: 3.3
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]+	230.00371	144.2
[M+Na]+	251.98565	159.3
[M+NH4]+	247.03025	154.1
[M+K]+	267.95959	151.6
[M-H]-	227.98915	146.7
[M+Na-2H]-	249.97110	150.5
[M]+	228.99588	148.0
[M]-	228.99698	148.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.