CID 167848

2,4,6-trichloroisophthalonitrile

Structural Information

Molecular Formula
C8HCl3N2
SMILES
C1=C(C(=C(C(=C1Cl)C#N)Cl)C#N)Cl
InChI
InChI=1S/C8HCl3N2/c9-6-1-7(10)5(3-13)8(11)4(6)2-12/h1H
InChIKey
YVSUWIHEYZXJGQ-UHFFFAOYSA-N
Compound name
2,4,6-trichlorobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

8
Patents

229.92053 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.92781 151.8
[M+Na]+ 252.90975 165.5
[M-H]- 228.91325 155.1
[M+NH4]+ 247.95435 165.3
[M+K]+ 268.88369 158.8
[M+H-H2O]+ 212.91779 140.3
[M+HCOO]- 274.91873 156.1
[M+CH3COO]- 288.93438 219.0
[M+Na-2H]- 250.89520 153.3
[M]+ 229.91998 146.7
[M]- 229.92108 146.7
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