CID 150000

2-(butylnitroamino)ethyl nitrate

Structural Information

Molecular Formula

C₆H₁₃N₃O₅

SMILES

CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H13N3O5/c1-2-3-4-7(8(10)11)5-6-14-9(12)13/h2-6H2,1H3

InChIKey

TUIUTESNLKHOHQ-UHFFFAOYSA-N

Compound name

2-[butyl(nitro)amino]ethyl nitrate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 207.08553 Da
Monoisotopic Mass: 2.2
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]+	208.09281	155.2
[M+Na]+	230.07475	161.0
[M+NH4]+	225.11935	163.5
[M+K]+	246.04869	170.3
[M-H]-	206.07825	149.8
[M+Na-2H]-	228.06020	153.1
[M]+	207.08498	156.4
[M]-	207.08608	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe