CID 3050948

Brn 2674689

Structural Information

Molecular Formula
C15H5Cl3N2O2
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C15H5Cl3N2O2/c16-11-9(6-19)12(17)13(18)14(10(11)7-20)22-15(21)8-4-2-1-3-5-8/h1-5H
InChIKey
RGIAWUCXFBVVDF-UHFFFAOYSA-N
Compound name
(2,3,5-trichloro-4,6-dicyanophenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.94165 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.94893 176.7
[M+Na]+ 372.93087 190.4
[M-H]- 348.93437 181.0
[M+NH4]+ 367.97547 186.9
[M+K]+ 388.90481 182.0
[M+H-H2O]+ 332.93891 163.7
[M+HCOO]- 394.93985 180.1
[M+CH3COO]- 408.95550 231.8
[M+Na-2H]- 370.91632 175.8
[M]+ 349.94110 173.0
[M]- 349.94220 173.0
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.