CID 18356994

2,7-dibromo-4-methoxybenzo[d]thiazole

Structural Information

Molecular Formula

C₈H₅Br₂NOS

SMILES

COC1=C2C(=C(C=C1)Br)SC(=N2)Br

InChI

InChI=1S/C8H5Br2NOS/c1-12-5-3-2-4(9)7-6(5)11-8(10)13-7/h2-3H,1H3

InChIKey

OPZMIAAAAYCZJC-UHFFFAOYSA-N

Compound name

2,7-dibromo-4-methoxy-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 320.84586 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]+	321.85314	130.2
[M+Na]+	343.83508	145.6
[M-H]-	319.83858	138.5
[M+NH4]+	338.87968	151.7
[M+K]+	359.80902	130.4
[M+H-H2O]+	303.84312	139.9
[M+HCOO]-	365.84406	144.8
[M+CH3COO]-	379.85971	146.7
[M+Na-2H]-	341.82053	137.9
[M]+	320.84531	169.3
[M]-	320.84641	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe