CID 1885153

4-bromo-1-methyl-3-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₄H₄BrN₃O₂

SMILES

CN1C=C(C(=N1)[N+](=O)[O-])Br

InChI

InChI=1S/C4H4BrN3O2/c1-7-2-3(5)4(6-7)8(9)10/h2H,1H3

InChIKey

KWJOMJLANYBBDV-UHFFFAOYSA-N

Compound name

4-bromo-1-methyl-3-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 204.94868 Da
Monoisotopic Mass: 1.1
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]+	205.955956	132.1
[M+Na]+	227.937898	145.4
[M-H]-	203.941404	137.0
[M+NH4]+	222.982503	153.5
[M+K]+	243.911838	132.0
[M+H-H2O]+	187.945940	135.7
[M+HCOO]-	249.946881	155.2
[M+CH3COO]-	263.962531	176.3
[M+Na-2H]-	225.923346	141.5
[M]+	204.94813142	150.5
[M]-	204.94922858	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe