CID 2801709

54558-08-6

Structural Information

Molecular Formula

C₈H₅BrN₂OS

SMILES

C1=CC(=O)NN=C1C2=CC=C(S2)Br

InChI

InChI=1S/C8H5BrN2OS/c9-7-3-2-6(13-7)5-1-4-8(12)11-10-5/h1-4H,(H,11,12)

InChIKey

VTVDIPYOXPUUIW-UHFFFAOYSA-N

Compound name

3-(5-bromothiophen-2-yl)-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 255.9306 Da
Monoisotopic Mass: 2.3
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]+	256.937876	135.5
[M+Na]+	278.919818	150.5
[M-H]-	254.923324	142.6
[M+NH4]+	273.964423	156.0
[M+K]+	294.893758	137.9
[M+H-H2O]+	238.927860	136.0
[M+HCOO]-	300.928801	152.4
[M+CH3COO]-	314.944451	151.5
[M+Na-2H]-	276.905266	141.1
[M]+	255.93005142	155.3
[M]-	255.93114858	155.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.