CID 11469927

20772-12-7

Structural Information

Molecular Formula
C9H9BrO
SMILES
C1=CC=C(C=C1)CC(=O)CBr
InChI
InChI=1S/C9H9BrO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
CIFGSVFCDAILNK-UHFFFAOYSA-N
Compound name
1-bromo-3-phenylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

211.98367 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 135.8
[M+Na]+ 234.97289 139.5
[M+NH4]+ 230.01749 141.2
[M+K]+ 250.94683 138.8
[M-H]- 210.97639 136.6
[M+Na-2H]- 232.95834 140.3
[M]+ 211.98312 135.4
[M]- 211.98422 135.4
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