CID 66614131

3,5-dibromo-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₄H₄Br₂N₂

SMILES

CN1C(=CC(=N1)Br)Br

InChI

InChI=1S/C4H4Br2N2/c1-8-4(6)2-3(5)7-8/h2H,1H3

InChIKey

KFOQLTKNWNGAHL-UHFFFAOYSA-N

Compound name

3,5-dibromo-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 169
Patents: 237.87411 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]+	238.88139	124.7
[M+Na]+	260.86333	138.3
[M-H]-	236.86683	130.4
[M+NH4]+	255.90793	145.8
[M+K]+	276.83727	123.9
[M+H-H2O]+	220.87137	133.1
[M+HCOO]-	282.87231	141.7
[M+CH3COO]-	296.88796	194.5
[M+Na-2H]-	258.84878	133.0
[M]+	237.87356	159.3
[M]-	237.87466	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe