CID 15364227

2-(4-bromophenyl)-2,2-difluoroacetonitrile

Structural Information

Molecular Formula
C8H4BrF2N
SMILES
C1=CC(=CC=C1C(C#N)(F)F)Br
InChI
InChI=1S/C8H4BrF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKey
FRSGKCUCZONIBL-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2,2-difluoroacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

230.94952 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.956796 138.4
[M+Na]+ 253.938738 152.4
[M-H]- 229.942244 140.9
[M+NH4]+ 248.983343 157.7
[M+K]+ 269.912678 140.6
[M+H-H2O]+ 213.946780 130.9
[M+HCOO]- 275.947721 156.3
[M+CH3COO]- 289.963371 198.2
[M+Na-2H]- 251.924186 145.9
[M]+ 230.94897142 147.6
[M]- 230.95006858 147.6
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