CID 135408628

6963-65-1

Structural Information

Molecular Formula

C₃H₂BrN₃O₂

SMILES

C1=NC(=C(N1)[N+](=O)[O-])Br

InChI

InChI=1S/C3H2BrN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)

InChIKey

KSEFBYAEHWXHLM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 48
Patents: 190.93304 Da
Monoisotopic Mass: 1.5
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]+	191.940316	128.2
[M+Na]+	213.922258	140.6
[M-H]-	189.925764	131.6
[M+NH4]+	208.966863	149.2
[M+K]+	229.896198	126.6
[M+H-H2O]+	173.930300	131.9
[M+HCOO]-	235.931241	150.3
[M+CH3COO]-	249.946891	169.8
[M+Na-2H]-	211.907706	138.3
[M]+	190.93249142	144.3
[M]-	190.93358858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe