CID 514853

Benzonitrile, 2-(4-benzoylphenoxy)-5-nitro-

Structural Information

Molecular Formula
C20H12N2O4
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)[N+](=O)[O-])C#N
InChI
InChI=1S/C20H12N2O4/c21-13-16-12-17(22(24)25)8-11-19(16)26-18-9-6-15(7-10-18)20(23)14-4-2-1-3-5-14/h1-12H
InChIKey
UADJBVXFKQEJMG-UHFFFAOYSA-N
Compound name
2-(4-benzoylphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

344.0797 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08698 191.2
[M+Na]+ 367.06892 199.2
[M-H]- 343.07242 198.2
[M+NH4]+ 362.11352 200.8
[M+K]+ 383.04286 188.8
[M+H-H2O]+ 327.07696 179.0
[M+HCOO]- 389.07790 210.6
[M+CH3COO]- 403.09355 215.7
[M+Na-2H]- 365.05437 194.0
[M]+ 344.07915 185.0
[M]- 344.08025 185.0
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.