CID 27315

4,4,4-trinitrobutyronitrile

Structural Information

Molecular Formula

C₄H₄N₄O₆

SMILES

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

InChI

InChI=1S/C4H4N4O6/c5-3-1-2-4(6(9)10,7(11)12)8(13)14/h1-2H2

InChIKey

XOUYZYXSMDSAOU-UHFFFAOYSA-N

Compound name

4,4,4-trinitrobutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.01308 Da
Monoisotopic Mass: 0.1
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]+	205.02036	194.3
[M+Na]+	227.00230	201.8
[M-H]-	203.00580	198.9
[M+NH4]+	222.04690	201.0
[M+K]+	242.97624	197.7
[M+H-H2O]+	187.01034	175.4
[M+HCOO]-	249.01128	210.1
[M+CH3COO]-	263.02693	184.1
[M+Na-2H]-	224.98775	192.4
[M]+	204.01253	188.1
[M]-	204.01363	188.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.