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

literature stripe

Patent stripe

patents stripe