CID 90428331

5-bromo-4-(bromomethyl)-2-fluorobenzonitrile

Structural Information

Molecular Formula
C8H4Br2FN
SMILES
C1=C(C(=CC(=C1F)C#N)Br)CBr
InChI
InChI=1S/C8H4Br2FN/c9-3-5-2-8(11)6(4-12)1-7(5)10/h1-2H,3H2
InChIKey
UUBJMNZSXXWTKU-UHFFFAOYSA-N
Compound name
5-bromo-4-(bromomethyl)-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

290.86945 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.87673 128.2
[M+Na]+ 313.85867 142.2
[M-H]- 289.86217 131.8
[M+NH4]+ 308.90327 146.0
[M+K]+ 329.83261 126.1
[M+H-H2O]+ 273.86671 129.5
[M+HCOO]- 335.86765 145.5
[M+CH3COO]- 349.88330 212.0
[M+Na-2H]- 311.84412 135.3
[M]+ 290.86890 154.3
[M]- 290.87000 154.3
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