CID 11195570

4-(4-chlorophenoxy)benzonitrile

Structural Information

Molecular Formula
C13H8ClNO
SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H8ClNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
InChIKey
SOTAPBLDXLHNRZ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

229.02943 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.036706 150.7
[M+Na]+ 252.018648 163.0
[M-H]- 228.022154 156.4
[M+NH4]+ 247.063253 167.7
[M+K]+ 267.992588 155.9
[M+H-H2O]+ 212.026690 138.2
[M+HCOO]- 274.027631 167.7
[M+CH3COO]- 288.043281 162.8
[M+Na-2H]- 250.004096 156.5
[M]+ 229.02888142 148.3
[M]- 229.02997858 148.3
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

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