CID 22625193

3,5-bis(trifluoromethyl)-4-chlorobenzonitrile

Structural Information

Molecular Formula
C9H2ClF6N
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C9H2ClF6N/c10-7-5(8(11,12)13)1-4(3-17)2-6(7)9(14,15)16/h1-2H
InChIKey
TUWQECDDVRORJX-UHFFFAOYSA-N
Compound name
4-chloro-3,5-bis(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

272.978 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.98528 143.0
[M+Na]+ 295.96722 156.1
[M-H]- 271.97072 139.9
[M+NH4]+ 291.01182 158.7
[M+K]+ 311.94116 150.6
[M+H-H2O]+ 255.97526 128.1
[M+HCOO]- 317.97620 151.5
[M+CH3COO]- 331.99185 206.8
[M+Na-2H]- 293.95267 146.4
[M]+ 272.97745 132.8
[M]- 272.97855 132.8
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