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: 1
References: 13
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]+	219.971616	136.3
[M+Na]+	241.953558	150.1
[M-H]-	217.957064	141.4
[M+NH4]+	236.998163	157.5
[M+K]+	257.927498	136.4
[M+H-H2O]+	201.961600	140.0
[M+HCOO]-	263.962541	159.1
[M+CH3COO]-	277.978191	180.2
[M+Na-2H]-	239.939006	144.6
[M]+	218.96379142	155.4
[M]-	218.96488858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe