CID 7172308

114897-91-5

Structural Information

Molecular Formula
C8H5BrFN
SMILES
C1=CC(=C(C=C1Br)F)CC#N
InChI
InChI=1S/C8H5BrFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
QLASQEZPJFNZQC-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

488
Patents

212.95894 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.96622 139.1
[M+Na]+ 235.94816 143.7
[M+NH4]+ 230.99276 141.5
[M+K]+ 251.92210 139.3
[M-H]- 211.95166 133.0
[M+Na-2H]- 233.93361 141.0
[M]+ 212.95839 136.3
[M]- 212.95949 136.3
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