CID 78706

Imidazole-1-ethanol, 2-nitro-

Structural Information

Molecular Formula

C₅H₇N₃O₃

SMILES

C1=CN(C(=N1)[N+](=O)[O-])CCO

InChI

InChI=1S/C5H7N3O3/c9-4-3-7-2-1-6-5(7)8(10)11/h1-2,9H,3-4H2

InChIKey

YDVMQFMAVCFLQU-UHFFFAOYSA-N

Compound name

2-(2-nitroimidazol-1-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 157.04874 Da
Monoisotopic Mass: -0.5
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]+	158.056016	128.2
[M+Na]+	180.037958	136.4
[M-H]-	156.041464	128.5
[M+NH4]+	175.082563	146.8
[M+K]+	196.011898	131.4
[M+H-H2O]+	140.046000	126.2
[M+HCOO]-	202.046941	152.2
[M+CH3COO]-	216.062591	166.4
[M+Na-2H]-	178.023406	136.6
[M]+	157.04819142	126.9
[M]-	157.04928858	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe