CID 135410005

5-bromo-2-methyl-4-nitro-1h-imidazole

Structural Information

Molecular Formula

C₄H₄BrN₃O₂

SMILES

CC1=NC(=C(N1)[N+](=O)[O-])Br

InChI

InChI=1S/C4H4BrN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)

InChIKey

YOJYWZSEUWUYAQ-UHFFFAOYSA-N

Compound name

4-bromo-2-methyl-5-nitro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 204.94868 Da
Monoisotopic Mass: 1.6
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	132.6
[M+Na]+	227.937898	145.5
[M-H]-	203.941404	136.2
[M+NH4]+	222.982503	153.4
[M+K]+	243.911838	131.1
[M+H-H2O]+	187.945940	136.4
[M+HCOO]-	249.946881	154.3
[M+CH3COO]-	263.962531	173.7
[M+Na-2H]-	225.923346	141.6
[M]+	204.94813142	149.3
[M]-	204.94922858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe