CID 118939

2-bromo-4-fluorobenzonitrile

Structural Information

Molecular Formula
C7H3BrFN
SMILES
C1=CC(=C(C=C1F)Br)C#N
InChI
InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey
MNNDREXLRLDWEY-UHFFFAOYSA-N
Compound name
2-bromo-4-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

698
Patents

198.94328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.950556 127.1
[M+Na]+ 221.932498 142.2
[M-H]- 197.936004 131.2
[M+NH4]+ 216.977103 148.0
[M+K]+ 237.906438 130.6
[M+H-H2O]+ 181.940540 120.5
[M+HCOO]- 243.941481 147.7
[M+CH3COO]- 257.957131 194.0
[M+Na-2H]- 219.917946 135.1
[M]+ 198.94273142 138.0
[M]- 198.94382858 138.0
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