CID 585140

3-fluoro-4-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

784
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

literature stripe

Patent stripe

patents stripe