CID 73995350

2-(2-bromo-3,6-difluorophenyl)acetonitrile

Structural Information

Molecular Formula
C8H4BrF2N
SMILES
C1=CC(=C(C(=C1F)CC#N)Br)F
InChI
InChI=1S/C8H4BrF2N/c9-8-5(3-4-12)6(10)1-2-7(8)11/h1-2H,3H2
InChIKey
VMVUSXZOFRZMBU-UHFFFAOYSA-N
Compound name
2-(2-bromo-3,6-difluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.94952 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.956796 132.7
[M+Na]+ 253.938738 148.0
[M-H]- 229.942244 135.7
[M+NH4]+ 248.983343 152.6
[M+K]+ 269.912678 136.0
[M+H-H2O]+ 213.946780 125.2
[M+HCOO]- 275.947721 152.1
[M+CH3COO]- 289.963371 199.8
[M+Na-2H]- 251.924186 139.1
[M]+ 230.94897142 143.1
[M]- 230.95006858 143.1
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.