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

4
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

literature stripe

Patent stripe

patents stripe