CID 11321652

2,7-dichloro-1,3-benzothiazole

Structural Information

Molecular Formula

C₇H₃Cl₂NS

SMILES

C1=CC2=C(C(=C1)Cl)SC(=N2)Cl

InChI

InChI=1S/C7H3Cl2NS/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H

InChIKey

MBKFIAXHERNXNL-UHFFFAOYSA-N

Compound name

2,7-dichloro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 202.93633 Da
Monoisotopic Mass: 4.0
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]+	203.94361	134.0
[M+Na]+	225.92555	148.1
[M-H]-	201.92905	138.2
[M+NH4]+	220.97015	157.3
[M+K]+	241.89949	142.4
[M+H-H2O]+	185.93359	130.4
[M+HCOO]-	247.93453	145.2
[M+CH3COO]-	261.95018	149.0
[M+Na-2H]-	223.91100	138.7
[M]+	202.93578	140.6
[M]-	202.93688	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe