CID 30491

5-bromo-1,2-dimethyl-4-nitro-1h-imidazole

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

CC1=NC(=C(N1C)Br)[N+](=O)[O-]

InChI

InChI=1S/C5H6BrN3O2/c1-3-7-5(9(10)11)4(6)8(3)2/h1-2H3

InChIKey

DDNLLYFCHCFJAZ-UHFFFAOYSA-N

Compound name

5-bromo-1,2-dimethyl-4-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 218.96434 Da
Monoisotopic Mass: 0.4
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]+	219.97162	136.3
[M+Na]+	241.95356	150.1
[M-H]-	217.95706	141.4
[M+NH4]+	236.99816	157.5
[M+K]+	257.92750	136.4
[M+H-H2O]+	201.96160	140.0
[M+HCOO]-	263.96254	159.1
[M+CH3COO]-	277.97819	180.2
[M+Na-2H]-	239.93901	144.6
[M]+	218.96379	155.4
[M]-	218.96489	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe