CID 16450

3-nitrobiphenyl

Structural Information

Molecular Formula

C₁₂H₉NO₂

SMILES

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

InChI

InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

InChIKey

FYRPEHRWMVMHQM-UHFFFAOYSA-N

Compound name

1-nitro-3-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 525
Patents: 199.06332 Da
Monoisotopic Mass: 3.9
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]+	200.070596	140.6
[M+Na]+	222.052538	147.6
[M-H]-	198.056044	147.6
[M+NH4]+	217.097143	158.7
[M+K]+	238.026478	140.6
[M+H-H2O]+	182.060580	138.1
[M+HCOO]-	244.061521	166.8
[M+CH3COO]-	258.077171	178.7
[M+Na-2H]-	220.037986	149.7
[M]+	199.06277142	138.4
[M]-	199.06386858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe