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

171
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 131.2
[M+Na]+ 235.94816 145.9
[M-H]- 211.95166 135.1
[M+NH4]+ 230.99276 151.6
[M+K]+ 251.92210 134.1
[M+H-H2O]+ 195.95620 124.4
[M+HCOO]- 257.95714 151.5
[M+CH3COO]- 271.97279 196.5
[M+Na-2H]- 233.93361 138.7
[M]+ 212.95839 142.4
[M]- 212.95949 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