CID 3050959

4-cyano-2,3,5,6-tetrachlorophenyl butanoate

Structural Information

Molecular Formula
C11H7Cl4NO2
SMILES
CCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C11H7Cl4NO2/c1-2-3-6(17)18-11-9(14)7(12)5(4-16)8(13)10(11)15/h2-3H2,1H3
InChIKey
FCZWYAFKVWAXKA-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.9231 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.93038 161.2
[M+Na]+ 347.91232 174.8
[M-H]- 323.91582 162.7
[M+NH4]+ 342.95692 176.0
[M+K]+ 363.88626 168.0
[M+H-H2O]+ 307.92036 153.5
[M+HCOO]- 369.92130 163.1
[M+CH3COO]- 383.93695 215.7
[M+Na-2H]- 345.89777 160.8
[M]+ 324.92255 162.0
[M]- 324.92365 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

literature stripe

Patent stripe

No patent data available for this compound.