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

79
Patents

296.89178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.89906 153.7
[M+Na]+ 319.88100 167.9
[M-H]- 295.88450 155.4
[M+NH4]+ 314.92560 169.4
[M+K]+ 335.85494 161.5
[M+H-H2O]+ 279.88904 146.3
[M+HCOO]- 341.88998 156.1
[M+CH3COO]- 355.90563 210.9
[M+Na-2H]- 317.86645 154.1
[M]+ 296.89123 153.8
[M]- 296.89233 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