CID 2778446

3-fluoro-5-methylbenzonitrile

Structural Information

Molecular Formula
C8H6FN
SMILES
CC1=CC(=CC(=C1)F)C#N
InChI
InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChIKey
GKUQCZSZQBEHCP-UHFFFAOYSA-N
Compound name
3-fluoro-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

299
Patents

135.04843 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05571 122.9
[M+Na]+ 158.03765 134.5
[M-H]- 134.04115 125.7
[M+NH4]+ 153.08225 143.1
[M+K]+ 174.01159 131.5
[M+H-H2O]+ 118.04569 110.8
[M+HCOO]- 180.04663 143.3
[M+CH3COO]- 194.06228 187.5
[M+Na-2H]- 156.02310 129.5
[M]+ 135.04788 117.2
[M]- 135.04898 117.2
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