CID 118046660

2-bromo-4,6-difluorobenzonitrile

Structural Information

Molecular Formula
C7H2BrF2N
SMILES
C1=C(C=C(C(=C1F)C#N)Br)F
InChI
InChI=1S/C7H2BrF2N/c8-6-1-4(9)2-7(10)5(6)3-11/h1-2H
InChIKey
FXAHYHGFMOWUAL-UHFFFAOYSA-N
Compound name
2-bromo-4,6-difluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

216.93387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.941146 128.6
[M+Na]+ 239.923088 144.2
[M-H]- 215.926594 131.7
[M+NH4]+ 234.967693 149.0
[M+K]+ 255.897028 132.5
[M+H-H2O]+ 199.931130 121.3
[M+HCOO]- 261.932071 148.2
[M+CH3COO]- 275.947721 197.2
[M+Na-2H]- 237.908536 135.5
[M]+ 216.93332142 138.7
[M]- 216.93441858 138.7
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