CID 71744346

1464091-50-6

Structural Information

Molecular Formula

C₈H₅BrClNOS

SMILES

COC1=CC2=C(C(=C1)Cl)N=C(S2)Br

InChI

InChI=1S/C8H5BrClNOS/c1-12-4-2-5(10)7-6(3-4)13-8(9)11-7/h2-3H,1H3

InChIKey

LDAGPFFPQQEUCT-UHFFFAOYSA-N

Compound name

2-bromo-4-chloro-6-methoxy-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 276.8964 Da
Monoisotopic Mass: 4.1
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]+	277.90368	138.6
[M+Na]+	299.88562	156.4
[M-H]-	275.88912	146.5
[M+NH4]+	294.93022	162.8
[M+K]+	315.85956	143.5
[M+H-H2O]+	259.89366	140.8
[M+HCOO]-	321.89460	153.2
[M+CH3COO]-	335.91025	156.0
[M+Na-2H]-	297.87107	145.3
[M]+	276.89585	164.9
[M]-	276.89695	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe