CID 83410596

2-bromo-3-fluoro-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5BrFNO
SMILES
COC1=C(C(=C(C=C1)C#N)Br)F
InChI
InChI=1S/C8H5BrFNO/c1-12-6-3-2-5(4-11)7(9)8(6)10/h2-3H,1H3
InChIKey
VUOWACPOXOFPQI-UHFFFAOYSA-N
Compound name
2-bromo-3-fluoro-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

228.95386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.961136 132.7
[M+Na]+ 251.943078 148.0
[M-H]- 227.946584 136.9
[M+NH4]+ 246.987683 152.7
[M+K]+ 267.917018 136.7
[M+H-H2O]+ 211.951120 125.8
[M+HCOO]- 273.952061 153.1
[M+CH3COO]- 287.967711 199.1
[M+Na-2H]- 249.928526 139.6
[M]+ 228.95331142 145.4
[M]- 228.95440858 145.4
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