CID 13100465

85823-22-9

Structural Information

Molecular Formula
C14H8Cl3N
SMILES
C1=CC(=C(C(=C1)Cl)C(C#N)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C14H8Cl3N/c15-10-6-4-9(5-7-10)11(8-18)14-12(16)2-1-3-13(14)17/h1-7,11H
InChIKey
KBSXVPILOCGMDH-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-(2,6-dichlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.97223 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.97951 163.9
[M+Na]+ 317.96145 177.0
[M-H]- 293.96495 167.9
[M+NH4]+ 313.00605 179.2
[M+K]+ 333.93539 167.4
[M+H-H2O]+ 277.96949 153.2
[M+HCOO]- 339.97043 170.1
[M+CH3COO]- 353.98608 174.1
[M+Na-2H]- 315.94690 165.8
[M]+ 294.97168 162.0
[M]- 294.97278 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.