CID 522179

2,4,6-trichlorobenzonitrile

Structural Information

Molecular Formula
C7H2Cl3N
SMILES
C1=C(C=C(C(=C1Cl)C#N)Cl)Cl
InChI
InChI=1S/C7H2Cl3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
InChIKey
PGODHCIOIPODFE-UHFFFAOYSA-N
Compound name
2,4,6-trichlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

204.92528 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.93256 136.8
[M+Na]+ 227.91450 151.0
[M-H]- 203.91800 139.3
[M+NH4]+ 222.95910 155.7
[M+K]+ 243.88844 144.0
[M+H-H2O]+ 187.92254 128.3
[M+HCOO]- 249.92348 144.8
[M+CH3COO]- 263.93913 196.0
[M+Na-2H]- 225.89995 141.4
[M]+ 204.92473 134.9
[M]- 204.92583 134.9
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