CID 5374468

3490-37-7

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

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

InChI

InChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+

InChIKey

KMCRQJMZUHNLKJ-NSCUHMNNSA-N

Compound name

(E)-4-(4-nitrophenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 423
Patents: 191.05824 Da
Monoisotopic Mass: 1.7
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]+	192.06552	139.0
[M+Na]+	214.04746	152.0
[M+NH4]+	209.09206	146.6
[M+K]+	230.02140	148.5
[M-H]-	190.05096	141.7
[M+Na-2H]-	212.03291	145.0
[M]+	191.05769	141.4
[M]-	191.05879	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe