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: 4570
References: 150363
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]+	124.039306	119.6
[M+Na]+	146.021248	127.3
[M-H]-	122.024754	123.7
[M+NH4]+	141.065853	141.0
[M+K]+	161.995188	122.5
[M+H-H2O]+	106.029290	119.0
[M+HCOO]-	168.030231	146.5
[M+CH3COO]-	182.045881	163.7
[M+Na-2H]-	144.006696	130.1
[M]+	123.03148142	117.5
[M]-	123.03257858	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe