CID 16227236

3-(bromomethyl)-4-fluorobenzonitrile

Structural Information

Molecular Formula
C8H5BrFN
SMILES
C1=CC(=C(C=C1C#N)CBr)F
InChI
InChI=1S/C8H5BrFN/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3H,4H2
InChIKey
JXQHMLRWRPHXIT-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-4-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

212.95894 Da
Monoisotopic Mass

2.3
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

No literature data available for this compound.

Patent stripe

patents stripe