CID 3050964

Brn 2600735

Structural Information

Molecular Formula
C15H15Cl4NO2
SMILES
CCCCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C15H15Cl4NO2/c1-2-3-4-5-6-7-10(21)22-15-13(18)11(16)9(8-20)12(17)14(15)19/h2-7H2,1H3
InChIKey
YWHSPOZKQNGXBF-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.9857 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.99298 176.1
[M+Na]+ 403.97492 188.4
[M-H]- 379.97842 177.1
[M+NH4]+ 399.01952 189.1
[M+K]+ 419.94886 180.7
[M+H-H2O]+ 363.98296 167.8
[M+HCOO]- 425.98390 177.0
[M+CH3COO]- 439.99955 225.4
[M+Na-2H]- 401.96037 174.0
[M]+ 380.98515 178.2
[M]- 380.98625 178.2
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.