CID 89839

5-ethyl-1-methyl-2-nitro-1h-imidazole

Structural Information

Molecular Formula

C₆H₉N₃O₂

SMILES

CCC1=CN=C(N1C)[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O2/c1-3-5-4-7-6(8(5)2)9(10)11/h4H,3H2,1-2H3

InChIKey

IKJZVLQZWUDHFV-UHFFFAOYSA-N

Compound name

5-ethyl-1-methyl-2-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 155.06947 Da
Monoisotopic Mass: 0.7
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]+	156.076746	129.6
[M+Na]+	178.058688	138.9
[M-H]-	154.062194	131.5
[M+NH4]+	173.103293	149.5
[M+K]+	194.032628	134.1
[M+H-H2O]+	138.066730	127.7
[M+HCOO]-	200.067671	154.5
[M+CH3COO]-	214.083321	171.3
[M+Na-2H]-	176.044136	137.1
[M]+	155.06892142	129.5
[M]-	155.07001858	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe