CID 122163347

4-(3-bromo-2-oxopropyl)benzonitrile

Structural Information

Molecular Formula
C10H8BrNO
SMILES
C1=CC(=CC=C1CC(=O)CBr)C#N
InChI
InChI=1S/C10H8BrNO/c11-6-10(13)5-8-1-3-9(7-12)4-2-8/h1-4H,5-6H2
InChIKey
PBMSCCKUMQEKJD-UHFFFAOYSA-N
Compound name
4-(3-bromo-2-oxopropyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.97893 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.98621 143.3
[M+Na]+ 259.96815 147.2
[M+NH4]+ 255.01275 145.4
[M+K]+ 275.94209 143.6
[M-H]- 235.97165 137.7
[M+Na-2H]- 257.95360 145.0
[M]+ 236.97838 140.5
[M]- 236.97948 140.5
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

No patent data available for this compound.