CID 21850042

2-(2,6-dibromophenyl)acetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

272.87888 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.88616 125.8
[M+Na]+ 295.86810 139.4
[M-H]- 271.87160 130.2
[M+NH4]+ 290.91270 144.0
[M+K]+ 311.84204 123.5
[M+H-H2O]+ 255.87614 127.8
[M+HCOO]- 317.87708 143.9
[M+CH3COO]- 331.89273 209.4
[M+Na-2H]- 293.85355 134.0
[M]+ 272.87833 152.6
[M]- 272.87943 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

literature stripe

Patent stripe

patents stripe