CID 332747

Nsc331799

Structural Information

Molecular Formula

C₇H₅BrN₂OS

SMILES

COC1=CC2=NSN=C2C(=C1)Br

InChI

InChI=1S/C7H5BrN2OS/c1-11-4-2-5(8)7-6(3-4)9-12-10-7/h2-3H,1H3

InChIKey

BEJDDXJNTUNHSO-UHFFFAOYSA-N

Compound name

4-bromo-6-methoxy-2,1,3-benzothiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.9306 Da
Monoisotopic Mass: 2.5
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]+	244.93788	131.4
[M+Na]+	266.91982	148.0
[M-H]-	242.92332	137.9
[M+NH4]+	261.96442	154.5
[M+K]+	282.89376	137.0
[M+H-H2O]+	226.92786	132.4
[M+HCOO]-	288.92880	149.7
[M+CH3COO]-	302.94445	148.6
[M+Na-2H]-	264.90527	139.5
[M]+	243.93005	155.9
[M]-	243.93115	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.