CID 3050967

Brn 2601703

Structural Information

Molecular Formula
C15H7Cl4NO2
SMILES
C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C15H7Cl4NO2/c16-11-9(7-20)12(17)14(19)15(13(11)18)22-10(21)6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
ZPGFOWJHGJGONR-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.9231 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.93038 176.5
[M+Na]+ 395.91232 190.2
[M-H]- 371.91582 179.7
[M+NH4]+ 390.95692 189.2
[M+K]+ 411.88626 181.6
[M+H-H2O]+ 355.92036 166.8
[M+HCOO]- 417.92130 178.2
[M+CH3COO]- 431.93695 221.8
[M+Na-2H]- 393.89777 175.7
[M]+ 372.92255 176.9
[M]- 372.92365 176.9
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.