CID 2774548

3-fluoro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6FNO
SMILES
COC1=C(C=C(C=C1)C#N)F
InChI
InChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey
FEEOVAOEPGQDTJ-UHFFFAOYSA-N
Compound name
3-fluoro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

251
Patents

151.04333 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.050606 125.5
[M+Na]+ 174.032548 137.1
[M-H]- 150.036054 128.2
[M+NH4]+ 169.077153 145.0
[M+K]+ 190.006488 134.5
[M+H-H2O]+ 134.040590 113.1
[M+HCOO]- 196.041531 146.1
[M+CH3COO]- 210.057181 189.3
[M+Na-2H]- 172.017996 132.1
[M]+ 151.04278142 121.0
[M]- 151.04387858 121.0
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