CID 7416

Nitrobenzene

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

InChIKey

LQNUZADURLCDLV-UHFFFAOYSA-N

Compound name

nitrobenzene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4567
References: 145586
Patents: 123.03203 Da
Monoisotopic Mass: 1.9
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]+	124.03931	119.6
[M+Na]+	146.02125	127.3
[M-H]-	122.02475	123.7
[M+NH4]+	141.06585	141.0
[M+K]+	161.99519	122.5
[M+H-H2O]+	106.02929	119.0
[M+HCOO]-	168.03023	146.5
[M+CH3COO]-	182.04588	163.7
[M+Na-2H]-	144.00670	130.1
[M]+	123.03148	117.5
[M]-	123.03258	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe