CID 12207689

4-(3-nitrophenoxy)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0535 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06078 159.2
[M+Na]+ 263.04272 168.6
[M-H]- 239.04622 164.6
[M+NH4]+ 258.08732 173.7
[M+K]+ 279.01666 160.3
[M+H-H2O]+ 223.05076 149.3
[M+HCOO]- 285.05170 180.8
[M+CH3COO]- 299.06735 197.8
[M+Na-2H]- 261.02817 165.5
[M]+ 240.05295 153.5
[M]- 240.05405 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.