CID 7416

Nitrobenzene

Structural Information

Molecular Formula
C6H5NO2
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

150236
Patents

123.03203 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.