CID 2763586

98648-23-8

Structural Information

Molecular Formula

C₁₃H₉NO₃

SMILES

C1=CC(=CC=C1C=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H9NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H

InChIKey

MGHIIGWDUVNPPV-UHFFFAOYSA-N

Compound name

4-(4-nitrophenyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 227.05824 Da
Monoisotopic Mass: 3.3
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]+	228.06552	147.1
[M+Na]+	250.04746	163.1
[M+NH4]+	245.09206	155.9
[M+K]+	266.02140	157.9
[M-H]-	226.05096	153.1
[M+Na-2H]-	248.03291	156.9
[M]+	227.05769	151.1
[M]-	227.05879	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe