CID 114692656

1596862-64-4

Structural Information

Molecular Formula

C₅H₃Br₂N₃

SMILES

C1=C(N(N=C1Br)CC#N)Br

InChI

InChI=1S/C5H3Br2N3/c6-4-3-5(7)10(9-4)2-1-8/h3H,2H2

InChIKey

OBHFUGAWERFDDJ-UHFFFAOYSA-N

Compound name

2-(3,5-dibromopyrazol-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 262.8694 Da
Monoisotopic Mass: 2.2
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]+	263.87668	118.4
[M+Na]+	285.85862	132.7
[M-H]-	261.86212	120.8
[M+NH4]+	280.90322	136.2
[M+K]+	301.83256	117.9
[M+H-H2O]+	245.86666	119.3
[M+HCOO]-	307.86760	136.0
[M+CH3COO]-	321.88325	207.0
[M+Na-2H]-	283.84407	126.5
[M]+	262.86885	145.6
[M]-	262.86995	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe