CID 90182

Imidazole-5-ethanol, 1-methyl-2-nitro-

Structural Information

Molecular Formula

C₆H₉N₃O₃

SMILES

CN1C(=CN=C1[N+](=O)[O-])CCO

InChI

InChI=1S/C6H9N3O3/c1-8-5(2-3-10)4-7-6(8)9(11)12/h4,10H,2-3H2,1H3

InChIKey

MMKOENPMBPNDHX-UHFFFAOYSA-N

Compound name

2-(3-methyl-2-nitroimidazol-4-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 171.06439 Da
Monoisotopic Mass: -0.6
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]+	172.07167	132.7
[M+Na]+	194.05361	141.4
[M-H]-	170.05711	133.2
[M+NH4]+	189.09821	151.1
[M+K]+	210.02755	136.1
[M+H-H2O]+	154.06165	130.8
[M+HCOO]-	216.06259	156.3
[M+CH3COO]-	230.07824	170.5
[M+Na-2H]-	192.03906	140.0
[M]+	171.06384	132.1
[M]-	171.06494	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe