CID 99674

4-nitrobenzyl phenyl ether

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

C1=CC=C(C=C1)OCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H11NO3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2

InChIKey

BKSDFYLOSRTHTL-UHFFFAOYSA-N

Compound name

1-nitro-4-(phenoxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 49
Patents: 229.0739 Da
Monoisotopic Mass: 3.6
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]+	230.08118	149.0
[M+Na]+	252.06312	155.3
[M-H]-	228.06662	155.7
[M+NH4]+	247.10772	165.7
[M+K]+	268.03706	148.6
[M+H-H2O]+	212.07116	145.9
[M+HCOO]-	274.07210	175.0
[M+CH3COO]-	288.08775	183.8
[M+Na-2H]-	250.04857	157.6
[M]+	229.07335	148.4
[M]-	229.07445	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe