CID 285544

4-(trichloromethyl)benzonitrile

Structural Information

Molecular Formula
C8H4Cl3N
SMILES
C1=CC(=CC=C1C#N)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H4Cl3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
KHBCTNHFESKSDC-UHFFFAOYSA-N
Compound name
4-(trichloromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

218.94093 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.94821 146.2
[M+Na]+ 241.93015 158.9
[M-H]- 217.93365 148.4
[M+NH4]+ 236.97475 164.3
[M+K]+ 257.90409 151.8
[M+H-H2O]+ 201.93819 137.2
[M+HCOO]- 263.93913 152.5
[M+CH3COO]- 277.95478 196.4
[M+Na-2H]- 239.91560 151.5
[M]+ 218.94038 143.5
[M]- 218.94148 143.5
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