CID 87684

Brn 0610470

Structural Information

Molecular Formula

C₆H₈BrN₃O₂

SMILES

CC1=NC(=CN1CCBr)[N+](=O)[O-]

InChI

InChI=1S/C6H8BrN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3

InChIKey

CSQXNWZCQFPOFB-UHFFFAOYSA-N

Compound name

1-(2-bromoethyl)-2-methyl-4-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.98 Da
Monoisotopic Mass: 0.9
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]+	233.98728	149.1
[M+Na]+	255.96922	151.6
[M+NH4]+	251.01382	152.6
[M+K]+	271.94316	155.8
[M-H]-	231.97272	148.7
[M+Na-2H]-	253.95467	150.2
[M]+	232.97945	147.9
[M]-	232.98055	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe