CID 514854

2-(4-acetylphenoxy)-5-nitrobenzonitrile

Structural Information

Molecular Formula
C15H10N2O4
SMILES
CC(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C15H10N2O4/c1-10(18)11-2-5-14(6-3-11)21-15-7-4-13(17(19)20)8-12(15)9-16/h2-8H,1H3
InChIKey
HNRVOQWMMYXBTB-UHFFFAOYSA-N
Compound name
2-(4-acetylphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

282.06406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07134 170.4
[M+Na]+ 305.05328 179.5
[M-H]- 281.05678 175.9
[M+NH4]+ 300.09788 183.3
[M+K]+ 321.02722 171.5
[M+H-H2O]+ 265.06132 160.2
[M+HCOO]- 327.06226 190.8
[M+CH3COO]- 341.07791 205.8
[M+Na-2H]- 303.03873 174.1
[M]+ 282.06351 165.6
[M]- 282.06461 165.6
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.