CID 3288656

Chembl510800

Structural Information

Molecular Formula

C₉H₆BrN₅O₂S₂

SMILES

C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(C=NN3)Br

InChI

InChI=1S/C9H6BrN5O2S2/c10-5-4-11-12-9(5)15-19(16,17)7-3-1-2-6-8(7)14-18-13-6/h1-4H,(H2,11,12,15)

InChIKey

RAILRDRYXUVTKB-UHFFFAOYSA-N

Compound name

N-(4-bromo-1H-pyrazol-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 358.91464 Da
Monoisotopic Mass: 1.6
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]+	359.92192	150.3
[M+Na]+	381.90386	167.4
[M-H]-	357.90736	156.9
[M+NH4]+	376.94846	167.4
[M+K]+	397.87780	154.2
[M+H-H2O]+	341.91190	152.0
[M+HCOO]-	403.91284	162.1
[M+CH3COO]-	417.92849	165.0
[M+Na-2H]-	379.88931	157.4
[M]+	358.91409	173.0
[M]-	358.91519	173.0

Literature stripe

literature stripe

Patent stripe

patents stripe