CID 44134259

5-(3,5-difluorobenzyl)-2-fluorobenzonitrile

Structural Information

Molecular Formula
C14H8F3N
SMILES
C1=CC(=C(C=C1CC2=CC(=CC(=C2)F)F)C#N)F
InChI
InChI=1S/C14H8F3N/c15-12-5-10(6-13(16)7-12)3-9-1-2-14(17)11(4-9)8-18/h1-2,4-7H,3H2
InChIKey
RWGYBBYLYLUHJF-UHFFFAOYSA-N
Compound name
5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

247.06088 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06816 148.8
[M+Na]+ 270.05010 161.2
[M-H]- 246.05360 151.2
[M+NH4]+ 265.09470 164.6
[M+K]+ 286.02404 154.5
[M+H-H2O]+ 230.05814 133.3
[M+HCOO]- 292.05908 166.6
[M+CH3COO]- 306.07473 206.6
[M+Na-2H]- 268.03555 151.9
[M]+ 247.06033 141.1
[M]- 247.06143 141.1
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