CID 12760

2-methyl-5-nitroimidazole

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

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

InChI

InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)

InChIKey

FFYTTYVSDVWNMY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 23
References: 1108
Patents: 127.03818 Da
Monoisotopic Mass: 0.3
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]+	128.04546	120.5
[M+Na]+	150.02740	132.3
[M+NH4]+	145.07200	127.9
[M+K]+	166.00134	132.2
[M-H]-	126.03090	121.3
[M+Na-2H]-	148.01285	125.7
[M]+	127.03763	122.0
[M]-	127.03873	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe