CID 213516

Benzene, dinitroethyl-

Structural Information

Molecular Formula

C₈H₈N₂O₄

SMILES

C1=CC=C(C=C1)CC([N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey

PQSWCVYWEGIBPY-UHFFFAOYSA-N

Compound name

2,2-dinitroethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 196.0484 Da
Monoisotopic Mass: 2.1
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]+	197.05568	141.9
[M+Na]+	219.03762	154.6
[M+NH4]+	214.08222	149.5
[M+K]+	235.01156	165.5
[M-H]-	195.04112	145.9
[M+Na-2H]-	217.02307	147.6
[M]+	196.04785	144.5
[M]-	196.04895	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe