CID 514869

5-amino-2-(3,4-dichlorophenoxy)benzonitrile

Structural Information

Molecular Formula
C13H8Cl2N2O
SMILES
C1=CC(=C(C=C1N)C#N)OC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H8Cl2N2O/c14-11-3-2-10(6-12(11)15)18-13-4-1-9(17)5-8(13)7-16/h1-6H,17H2
InChIKey
QAHQCZWWPMJDRP-UHFFFAOYSA-N
Compound name
5-amino-2-(3,4-dichlorophenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

278.00137 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.00865 162.9
[M+Na]+ 300.99059 176.3
[M-H]- 276.99409 168.0
[M+NH4]+ 296.03519 178.5
[M+K]+ 316.96453 168.1
[M+H-H2O]+ 260.99863 151.4
[M+HCOO]- 322.99957 175.6
[M+CH3COO]- 337.01522 174.0
[M+Na-2H]- 298.97604 165.8
[M]+ 278.00082 160.9
[M]- 278.00192 160.9
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