CID 96746

3,5-bis(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H3F6N
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C#N
InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey
CZKHHAOIHXHOSR-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

341
Patents

239.01697 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.02425 164.5
[M+Na]+ 262.00619 171.2
[M+NH4]+ 257.05079 165.0
[M+K]+ 277.98013 163.5
[M-H]- 238.00969 153.0
[M+Na-2H]- 259.99164 163.9
[M]+ 239.01642 161.5
[M]- 239.01752 161.5
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