CID 15091569

Trinitroethylnitrate

Structural Information

Molecular Formula

C₂H₂N₄O₉

SMILES

C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O[N+](=O)[O-]

InChI

InChI=1S/C2H2N4O9/c7-3(8)2(4(9)10,5(11)12)1-15-6(13)14/h1H2

InChIKey

SAYOUBWRCZNZGR-UHFFFAOYSA-N

Compound name

2,2,2-trinitroethyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.98218 Da
Monoisotopic Mass: 0.3
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]+	226.98946	179.9
[M+Na]+	248.97140	184.5
[M-H]-	224.97490	186.0
[M+NH4]+	244.01600	188.3
[M+K]+	264.94534	182.6
[M+H-H2O]+	208.97944	153.9
[M+HCOO]-	270.98038	194.3
[M+CH3COO]-	284.99603	172.4
[M+Na-2H]-	246.95685	178.1
[M]+	225.98163	170.5
[M]-	225.98273	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe