CID 3050965

67205-60-1

Structural Information

Molecular Formula
C15H15Cl4NO2
SMILES
CCCCC(CC)C(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C15H15Cl4NO2/c1-3-5-6-8(4-2)15(21)22-14-12(18)10(16)9(7-20)11(17)13(14)19/h8H,3-6H2,1-2H3
InChIKey
SOSVWGVOLPLCIV-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.9857 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.99298 175.5
[M+Na]+ 403.97492 187.5
[M-H]- 379.97842 176.7
[M+NH4]+ 399.01952 188.5
[M+K]+ 419.94886 180.3
[M+H-H2O]+ 363.98296 167.4
[M+HCOO]- 425.98390 175.7
[M+CH3COO]- 439.99955 226.1
[M+Na-2H]- 401.96037 172.5
[M]+ 380.98515 177.2
[M]- 380.98625 177.2
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.