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

44
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 128.3
[M+Na]+ 158.03765 141.1
[M+NH4]+ 153.08225 133.8
[M+K]+ 174.01159 130.7
[M-H]- 134.04115 122.4
[M+Na-2H]- 156.02310 133.3
[M]+ 135.04788 127.7
[M]- 135.04898 127.7
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