CID 25131887

3-chloro-5-(2-chloro-5-hydroxyphenoxy)benzonitrile

Structural Information

Molecular Formula
C13H7Cl2NO2
SMILES
C1=CC(=C(C=C1O)OC2=CC(=CC(=C2)C#N)Cl)Cl
InChI
InChI=1S/C13H7Cl2NO2/c14-9-3-8(7-16)4-11(5-9)18-13-6-10(17)1-2-12(13)15/h1-6,17H
InChIKey
NAVPJHCIAUECMN-UHFFFAOYSA-N
Compound name
3-chloro-5-(2-chloro-5-hydroxyphenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

278.98538 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.992656 158.8
[M+Na]+ 301.974598 172.7
[M-H]- 277.978104 163.5
[M+NH4]+ 297.019203 174.4
[M+K]+ 317.948538 164.6
[M+H-H2O]+ 261.982640 147.9
[M+HCOO]- 323.983581 170.3
[M+CH3COO]- 337.999231 205.3
[M+Na-2H]- 299.960046 162.4
[M]+ 278.98483142 158.1
[M]- 278.98592858 158.1
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