CID 164719323

5-bromo-4-iodo-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₄H₄BrIN₂

SMILES

CN1C(=C(C=N1)I)Br

InChI

InChI=1S/C4H4BrIN2/c1-8-4(5)3(6)2-7-8/h2H,1H3

InChIKey

QLJRWEZOFSVBJI-UHFFFAOYSA-N

Compound name

5-bromo-4-iodo-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 285.86026 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]+	286.86754	130.0
[M+Na]+	308.84948	137.6
[M-H]-	284.85298	128.2
[M+NH4]+	303.89408	148.6
[M+K]+	324.82342	133.6
[M+H-H2O]+	268.85752	126.6
[M+HCOO]-	330.85846	147.2
[M+CH3COO]-	344.87411	186.3
[M+Na-2H]-	306.83493	126.8
[M]+	285.85971	145.9
[M]-	285.86081	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe