CID 23381

3-bromobenzonitrile

Structural Information

Molecular Formula
C7H4BrN
SMILES
C1=CC(=CC(=C1)Br)C#N
InChI
InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
STXAVEHFKAXGOX-UHFFFAOYSA-N
Compound name
3-bromobenzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3889
Patents

180.95271 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.95999 125.7
[M+Na]+ 203.94193 140.1
[M-H]- 179.94543 130.7
[M+NH4]+ 198.98653 147.0
[M+K]+ 219.91587 128.7
[M+H-H2O]+ 163.94997 119.8
[M+HCOO]- 225.95091 147.1
[M+CH3COO]- 239.96656 190.8
[M+Na-2H]- 201.92738 134.8
[M]+ 180.95216 137.3
[M]- 180.95326 137.3
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