CID 66652629

3-(bromomethyl)-5-fluorobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

212.95894 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.966216 131.2
[M+Na]+ 235.948158 145.9
[M-H]- 211.951664 135.1
[M+NH4]+ 230.992763 151.6
[M+K]+ 251.922098 134.1
[M+H-H2O]+ 195.956200 124.4
[M+HCOO]- 257.957141 151.5
[M+CH3COO]- 271.972791 196.5
[M+Na-2H]- 233.933606 138.7
[M]+ 212.95839142 142.4
[M]- 212.95948858 142.4
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