CID 20100049

4'-(trifluoromethyl)[1,1'-biphenyl]-2-carbonitrile

Structural Information

Molecular Formula
C14H8F3N
SMILES
C1=CC=C(C(=C1)C#N)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C14H8F3N/c15-14(16,17)12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-18/h1-8H
InChIKey
GEEFGWAHOWAUJX-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

247.06088 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.068156 153.4
[M+Na]+ 270.050098 164.6
[M-H]- 246.053604 155.4
[M+NH4]+ 265.094703 168.8
[M+K]+ 286.024038 158.1
[M+H-H2O]+ 230.058140 137.9
[M+HCOO]- 292.059081 169.7
[M+CH3COO]- 306.074731 204.4
[M+Na-2H]- 268.035546 157.9
[M]+ 247.06033142 144.3
[M]- 247.06142858 144.3
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