CID 3050942

Brn 2604345

Structural Information

Molecular Formula
C14H4Cl5NO2
SMILES
C1=CC=C(C(=C1)C(=O)OC2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl)Cl
InChI
InChI=1S/C14H4Cl5NO2/c15-8-4-2-1-3-6(8)14(21)22-13-11(18)9(16)7(5-20)10(17)12(13)19/h1-4H
InChIKey
ATJCQGPHCRZFNJ-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.86847 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.87575 178.5
[M+Na]+ 415.85769 192.1
[M-H]- 391.86119 180.1
[M+NH4]+ 410.90229 190.0
[M+K]+ 431.83163 184.4
[M+H-H2O]+ 375.86573 169.9
[M+HCOO]- 437.86667 175.6
[M+CH3COO]- 451.88232 224.9
[M+Na-2H]- 413.84314 176.2
[M]+ 392.86792 177.6
[M]- 392.86902 177.6
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.