CID 2920606

N-(4-methoxybenzyl)-2-nitroaniline

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃

SMILES

COC1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C14H14N2O3/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18/h2-9,15H,10H2,1H3

InChIKey

KLPVHDQLXCJUOA-UHFFFAOYSA-N

Compound name

N-[(4-methoxyphenyl)methyl]-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 54
Patents: 258.10043 Da
Monoisotopic Mass: 3.8
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]+	259.10771	156.7
[M+Na]+	281.08965	171.1
[M+NH4]+	276.13425	165.0
[M+K]+	297.06359	166.1
[M-H]-	257.09315	163.0
[M+Na-2H]-	279.07510	165.9
[M]+	258.09988	160.5
[M]-	258.10098	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe