CID 4547414

Benzene, 1-(1,3-butadienyl)-4-nitro-

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

C=CC=CC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H9NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2-8H,1H2

InChIKey

RUUPCAXJXOKICB-UHFFFAOYSA-N

Compound name

1-buta-1,3-dienyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 175.06332 Da
Monoisotopic Mass: 3.4
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]+	176.07060	136.1
[M+Na]+	198.05254	149.9
[M+NH4]+	193.09714	144.4
[M+K]+	214.02648	145.1
[M-H]-	174.05604	139.5
[M+Na-2H]-	196.03799	142.9
[M]+	175.06277	138.8
[M]-	175.06387	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe