CID 2735867

3-(2-bromoacetyl)benzonitrile

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC(=CC(=C1)C(=O)CBr)C#N
InChI
InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
InChIKey
XWCGNFLHRINYCE-UHFFFAOYSA-N
Compound name
3-(2-bromoacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

635
Patents

222.96329 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97057 139.2
[M+Na]+ 245.95251 143.3
[M+NH4]+ 240.99711 141.5
[M+K]+ 261.92645 139.9
[M-H]- 221.95601 133.7
[M+Na-2H]- 243.93796 141.2
[M]+ 222.96274 136.5
[M]- 222.96384 136.5
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