CID 514863

2-(3,4-dichlorophenoxy)benzonitrile

Structural Information

Molecular Formula
C13H7Cl2NO
SMILES
C1=CC=C(C(=C1)C#N)OC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H7Cl2NO/c14-11-6-5-10(7-12(11)15)17-13-4-2-1-3-9(13)8-16/h1-7H
InChIKey
RUHGJWKIGJKQEW-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

262.99048 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.99776 156.1
[M+Na]+ 285.97970 169.7
[M-H]- 261.98320 161.5
[M+NH4]+ 281.02430 172.6
[M+K]+ 301.95364 161.4
[M+H-H2O]+ 245.98774 144.6
[M+HCOO]- 307.98868 168.6
[M+CH3COO]- 322.00433 167.8
[M+Na-2H]- 283.96515 160.6
[M]+ 262.98993 155.3
[M]- 262.99103 155.3
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