CID 98654

4-(2-bromoacetyl)benzonitrile

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC(=CC=C1C#N)C(=O)CBr
InChI
InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChIKey
LJANCPRIUMHGJE-UHFFFAOYSA-N
Compound name
4-(2-bromoacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1476
Patents

222.96329 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.970566 137.3
[M+Na]+ 245.952508 150.8
[M-H]- 221.956014 142.0
[M+NH4]+ 240.997113 156.9
[M+K]+ 261.926448 139.2
[M+H-H2O]+ 205.960550 130.7
[M+HCOO]- 267.961491 157.5
[M+CH3COO]- 281.977141 197.4
[M+Na-2H]- 243.937956 144.1
[M]+ 222.96274142 149.4
[M]- 222.96383858 149.4
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