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

71
Patents

135.04843 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05571 123.5
[M+Na]+ 158.03765 134.3
[M-H]- 134.04115 125.9
[M+NH4]+ 153.08225 143.3
[M+K]+ 174.01159 131.2
[M+H-H2O]+ 118.04569 111.1
[M+HCOO]- 180.04663 143.8
[M+CH3COO]- 194.06228 186.5
[M+Na-2H]- 156.02310 130.7
[M]+ 135.04788 117.4
[M]- 135.04898 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