CID 160730

4077-62-7

Structural Information

Molecular Formula

C₅H₄N₂O₆

SMILES

C1=C(OC(=C1)[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C5H4N2O6/c8-6(9)5-2-1-4(13-5)3-12-7(10)11/h1-2H,3H2

InChIKey

IZUDEUAXDJRXOA-UHFFFAOYSA-N

Compound name

(5-nitrofuran-2-yl)methyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 188.00694 Da
Monoisotopic Mass: 1.3
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]+	189.01422	137.1
[M+Na]+	210.99616	143.7
[M-H]-	186.99966	141.7
[M+NH4]+	206.04076	154.5
[M+K]+	226.97010	136.9
[M+H-H2O]+	171.00420	140.3
[M+HCOO]-	233.00514	164.2
[M+CH3COO]-	247.02079	169.1
[M+Na-2H]-	208.98161	147.6
[M]+	188.00639	136.8
[M]-	188.00749	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe