CID 2736117

2,4-bis(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

239.01697 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe