CID 20111764

4-fluoro-3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C9H8FN
SMILES
CC1=CC(=CC(=C1F)C)C#N
InChI
InChI=1S/C9H8FN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3
InChIKey
GBFXDVCTTXEAQJ-UHFFFAOYSA-N
Compound name
4-fluoro-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

149.06407 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.071346 126.3
[M+Na]+ 172.053288 138.4
[M-H]- 148.056794 129.3
[M+NH4]+ 167.097893 146.3
[M+K]+ 188.027228 135.3
[M+H-H2O]+ 132.061330 114.3
[M+HCOO]- 194.062271 146.4
[M+CH3COO]- 208.077921 191.2
[M+Na-2H]- 170.038736 131.8
[M]+ 149.06352142 121.2
[M]- 149.06461858 121.2
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