CID 19705099

2-(2,3,5-trichlorophenyl)acetonitrile

Structural Information

Molecular Formula
C8H4Cl3N
SMILES
C1=C(C=C(C(=C1CC#N)Cl)Cl)Cl
InChI
InChI=1S/C8H4Cl3N/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2
InChIKey
MVGPEGIFSAFHOU-UHFFFAOYSA-N
Compound name
2-(2,3,5-trichlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

218.94093 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.94821 140.7
[M+Na]+ 241.93015 154.6
[M-H]- 217.93365 143.1
[M+NH4]+ 236.97475 159.2
[M+K]+ 257.90409 147.4
[M+H-H2O]+ 201.93819 132.1
[M+HCOO]- 263.93913 148.4
[M+CH3COO]- 277.95478 198.6
[M+Na-2H]- 239.91560 144.8
[M]+ 218.94038 139.2
[M]- 218.94148 139.2
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