CID 79319

Methyl 2,3,4,5-tetrachloro-6-cyanobenzoate

Structural Information

Molecular Formula
C9H3Cl4NO2
SMILES
COC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C#N
InChI
InChI=1S/C9H3Cl4NO2/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11/h1H3
InChIKey
XYQXGZLLGNQFSL-UHFFFAOYSA-N
Compound name
methyl 2,3,4,5-tetrachloro-6-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

102
Patents

296.89178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.899056 153.7
[M+Na]+ 319.880998 167.9
[M-H]- 295.884504 155.4
[M+NH4]+ 314.925603 169.4
[M+K]+ 335.854938 161.5
[M+H-H2O]+ 279.889040 146.3
[M+HCOO]- 341.889981 156.1
[M+CH3COO]- 355.905631 210.9
[M+Na-2H]- 317.866446 154.1
[M]+ 296.89123142 153.8
[M]- 296.89232858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe