CID 100541

Brn 2605550

Structural Information

Molecular Formula
C14H3Cl6NO2
SMILES
C1=CC(=C(C=C1C(=O)OC2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl)Cl)Cl
InChI
InChI=1S/C14H3Cl6NO2/c15-7-2-1-5(3-8(7)16)14(22)23-13-11(19)9(17)6(4-21)10(18)12(13)20/h1-3H
InChIKey
FZIIABXWUWNPBC-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) 3,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.8295 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.83678 185.2
[M+Na]+ 449.81872 197.9
[M-H]- 425.82222 184.8
[M+NH4]+ 444.86332 194.9
[M+K]+ 465.79266 191.3
[M+H-H2O]+ 409.82676 177.4
[M+HCOO]- 471.82770 177.6
[M+CH3COO]- 485.84335 230.2
[M+Na-2H]- 447.80417 180.7
[M]+ 426.82895 182.5
[M]- 426.83005 182.5
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.