CID 71270766

5-bromo-4-fluoro-2-methoxybenzonitrile

Structural Information

Molecular Formula
C8H5BrFNO
SMILES
COC1=CC(=C(C=C1C#N)Br)F
InChI
InChI=1S/C8H5BrFNO/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-3H,1H3
InChIKey
RFIVQBDXMSYANL-UHFFFAOYSA-N
Compound name
5-bromo-4-fluoro-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

228.95386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.96114 132.7
[M+Na]+ 251.94308 148.0
[M-H]- 227.94658 136.9
[M+NH4]+ 246.98768 152.7
[M+K]+ 267.91702 136.7
[M+H-H2O]+ 211.95112 125.8
[M+HCOO]- 273.95206 153.1
[M+CH3COO]- 287.96771 199.1
[M+Na-2H]- 249.92853 139.6
[M]+ 228.95331 145.4
[M]- 228.95441 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

No patent data available for this compound.