CID 14130701

2-(4-chlorophenoxy)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

229.02943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.03671 150.7
[M+Na]+ 252.01865 163.0
[M-H]- 228.02215 156.4
[M+NH4]+ 247.06325 167.7
[M+K]+ 267.99259 155.9
[M+H-H2O]+ 212.02669 138.2
[M+HCOO]- 274.02763 167.7
[M+CH3COO]- 288.04328 162.8
[M+Na-2H]- 250.00410 156.5
[M]+ 229.02888 148.3
[M]- 229.02998 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

patents stripe