CID 514826

6-(4-chlorophenoxy)nicotinonitrile

Structural Information

Molecular Formula
C12H7ClN2O
SMILES
C1=CC(=CC=C1OC2=NC=C(C=C2)C#N)Cl
InChI
InChI=1S/C12H7ClN2O/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H
InChIKey
DAHIOIPBXNVSIW-UHFFFAOYSA-N
Compound name
6-(4-chlorophenoxy)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

230.02469 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03197 148.5
[M+Na]+ 253.01391 160.7
[M-H]- 229.01741 152.6
[M+NH4]+ 248.05851 164.0
[M+K]+ 268.98785 154.1
[M+H-H2O]+ 213.02195 134.8
[M+HCOO]- 275.02289 164.4
[M+CH3COO]- 289.03854 160.1
[M+Na-2H]- 250.99936 154.9
[M]+ 230.02414 146.0
[M]- 230.02524 146.0
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