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]+ 231.95680 138.4
[M+Na]+ 253.93874 152.4
[M-H]- 229.94224 140.9
[M+NH4]+ 248.98334 157.7
[M+K]+ 269.91268 140.6
[M+H-H2O]+ 213.94678 130.9
[M+HCOO]- 275.94772 156.3
[M+CH3COO]- 289.96337 198.2
[M+Na-2H]- 251.92419 145.9
[M]+ 230.94897 147.6
[M]- 230.95007 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