CID 167618

4-(4-nitrophenoxy)benzonitrile

Structural Information

Molecular Formula
C13H8N2O3
SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O3/c14-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)15(16)17/h1-8H
InChIKey
YUNRKJHCHMIMLS-UHFFFAOYSA-N
Compound name
4-(4-nitrophenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

240.0535 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.060776 159.2
[M+Na]+ 263.042718 168.6
[M-H]- 239.046224 164.6
[M+NH4]+ 258.087323 173.7
[M+K]+ 279.016658 160.3
[M+H-H2O]+ 223.050760 149.3
[M+HCOO]- 285.051701 180.8
[M+CH3COO]- 299.067351 197.8
[M+Na-2H]- 261.028166 165.5
[M]+ 240.05295142 153.5
[M]- 240.05404858 153.5
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