CID 335827

116989-51-6

Structural Information

Molecular Formula

C₅H₈N₄O₂

SMILES

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

InChI

InChI=1S/C5H8N4O2/c6-1-3-8-4-2-7-5(8)9(10)11/h2,4H,1,3,6H2

InChIKey

WGPFDZRLUUOFTI-UHFFFAOYSA-N

Compound name

2-(2-nitroimidazol-1-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 156.06473 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]+	157.072006	127.9
[M+Na]+	179.053948	135.7
[M-H]-	155.057454	129.1
[M+NH4]+	174.098553	146.7
[M+K]+	195.027888	130.7
[M+H-H2O]+	139.061990	125.3
[M+HCOO]-	201.062931	153.6
[M+CH3COO]-	215.078581	171.1
[M+Na-2H]-	177.039396	136.2
[M]+	156.06418142	125.3
[M]-	156.06527858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe