CID 16057

Tetrachlorophthalonitrile

Structural Information

Molecular Formula
C8Cl4N2
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C#N
InChI
InChI=1S/C8Cl4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
InChIKey
OQHXZZGZASQSOB-UHFFFAOYSA-N
Compound name
3,4,5,6-tetrachlorobenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

806
Patents

263.88156 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.88884 155.8
[M+Na]+ 286.87078 169.6
[M-H]- 262.87428 158.2
[M+NH4]+ 281.91538 168.3
[M+K]+ 302.84472 162.8
[M+H-H2O]+ 246.87882 145.4
[M+HCOO]- 308.87976 156.6
[M+CH3COO]- 322.89541 223.3
[M+Na-2H]- 284.85623 156.0
[M]+ 263.88101 150.6
[M]- 263.88211 150.6
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

patents stripe