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

230
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 137.4
[M+Na]+ 234.97289 148.1
[M-H]- 210.97639 143.6
[M+NH4]+ 230.01749 159.6
[M+K]+ 250.94683 137.6
[M+H-H2O]+ 194.98093 137.8
[M+HCOO]- 256.98187 158.9
[M+CH3COO]- 270.99752 183.9
[M+Na-2H]- 232.95834 145.4
[M]+ 211.98312 156.0
[M]- 211.98422 156.0
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