CID 58497962

1071224-34-4

Structural Information

Molecular Formula

C₇H₃BrN₂OS

SMILES

C1=C(C2=NSN=C2C(=C1)Br)C=O

InChI

InChI=1S/C7H3BrN2OS/c8-5-2-1-4(3-11)6-7(5)10-12-9-6/h1-3H

InChIKey

VPDPNJVAWKCZEH-UHFFFAOYSA-N

Compound name

4-bromo-2,1,3-benzothiadiazole-7-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 241.91495 Da
Monoisotopic Mass: 1.9
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]+	242.92223	130.5
[M+Na]+	264.90417	147.4
[M-H]-	240.90767	137.0
[M+NH4]+	259.94877	153.5
[M+K]+	280.87811	135.8
[M+H-H2O]+	224.91221	131.5
[M+HCOO]-	286.91315	148.9
[M+CH3COO]-	300.92880	147.7
[M+Na-2H]-	262.88962	138.6
[M]+	241.91440	154.3
[M]-	241.91550	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe