CID 7131473

2-benzyl-4-nitrophenol

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

C1=CC=C(C=C1)CC2=C(C=CC(=C2)[N+](=O)[O-])O

InChI

InChI=1S/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

InChIKey

LPZJACDNYUKILW-UHFFFAOYSA-N

Compound name

2-benzyl-4-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.0739 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]+	230.08118	148.3
[M+Na]+	252.06312	163.7
[M+NH4]+	247.10772	157.0
[M+K]+	268.03706	158.9
[M-H]-	228.06662	154.0
[M+Na-2H]-	250.04857	157.6
[M]+	229.07335	152.1
[M]-	229.07445	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe