CID 69109752

3-(fluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H6FN
SMILES
C1=CC(=CC(=C1)C#N)CF
InChI
InChI=1S/C8H6FN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKey
GAOFUOQBZNFOTR-UHFFFAOYSA-N
Compound name
3-(fluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

135.04843 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.055706 123.5
[M+Na]+ 158.037648 134.3
[M-H]- 134.041154 125.9
[M+NH4]+ 153.082253 143.3
[M+K]+ 174.011588 131.2
[M+H-H2O]+ 118.045690 111.1
[M+HCOO]- 180.046631 143.8
[M+CH3COO]- 194.062281 186.5
[M+Na-2H]- 156.023096 130.7
[M]+ 135.04788142 117.4
[M]- 135.04897858 117.4
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