CID 46912011

1019111-64-8

Structural Information

Molecular Formula

C₇H₃Br₂NS

SMILES

C1=CC2=C(C=C1Br)N=C(S2)Br

InChI

InChI=1S/C7H3Br2NS/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H

InChIKey

XJVJGOIARLIDRN-UHFFFAOYSA-N

Compound name

2,5-dibromo-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 290.8353 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]+	291.842576	124.1
[M+Na]+	313.824518	139.5
[M-H]-	289.828024	132.4
[M+NH4]+	308.869123	146.4
[M+K]+	329.798458	124.3
[M+H-H2O]+	273.832560	134.2
[M+HCOO]-	335.833501	138.9
[M+CH3COO]-	349.849151	140.9
[M+Na-2H]-	311.809966	132.8
[M]+	290.83475142	161.7
[M]-	290.83584858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe