CID 54332688

2-bromo-3-(bromomethyl)benzonitrile

Structural Information

Molecular Formula
C8H5Br2N
SMILES
C1=CC(=C(C(=C1)C#N)Br)CBr
InChI
InChI=1S/C8H5Br2N/c9-4-6-2-1-3-7(5-11)8(6)10/h1-3H,4H2
InChIKey
SZLJWMUBSCYTLD-UHFFFAOYSA-N
Compound name
2-bromo-3-(bromomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

272.87888 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.886156 125.8
[M+Na]+ 295.868098 139.4
[M-H]- 271.871604 130.2
[M+NH4]+ 290.912703 144.0
[M+K]+ 311.842038 123.5
[M+H-H2O]+ 255.876140 127.8
[M+HCOO]- 317.877081 143.9
[M+CH3COO]- 331.892731 209.4
[M+Na-2H]- 293.853546 134.0
[M]+ 272.87833142 152.6
[M]- 272.87942858 152.6
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