CID 122432

3-bromo-1-phenylpropan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

211.98367 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 137.4
[M+Na]+ 234.972888 148.1
[M-H]- 210.976394 143.6
[M+NH4]+ 230.017493 159.6
[M+K]+ 250.946828 137.6
[M+H-H2O]+ 194.980930 137.8
[M+HCOO]- 256.981871 158.9
[M+CH3COO]- 270.997521 183.9
[M+Na-2H]- 232.958336 145.4
[M]+ 211.98312142 156.0
[M]- 211.98421858 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