CID 20304879

2-bromo-2-(4-fluorophenyl)acetonitrile

Structural Information

Molecular Formula
C8H5BrFN
SMILES
C1=CC(=CC=C1C(C#N)Br)F
InChI
InChI=1S/C8H5BrFN/c9-8(5-11)6-1-3-7(10)4-2-6/h1-4,8H
InChIKey
SOMMSAPOMZNYMY-UHFFFAOYSA-N
Compound name
2-bromo-2-(4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

212.95894 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.96622 133.5
[M+Na]+ 235.94816 147.1
[M-H]- 211.95166 137.1
[M+NH4]+ 230.99276 153.5
[M+K]+ 251.92210 135.5
[M+H-H2O]+ 195.95620 126.4
[M+HCOO]- 257.95714 152.8
[M+CH3COO]- 271.97279 196.3
[M+Na-2H]- 233.93361 140.3
[M]+ 212.95839 143.7
[M]- 212.95949 143.7
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