CID 10804370

1-(4-bromophenyl)-3-phenylpropane-1,3-dione

Structural Information

Molecular Formula
C15H11BrO2
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H11BrO2/c16-13-8-6-12(7-9-13)15(18)10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
IDQRBGOEWUVZGM-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

301.99423 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.001506 160.1
[M+Na]+ 324.983448 169.8
[M-H]- 300.986954 169.0
[M+NH4]+ 320.028053 178.3
[M+K]+ 340.957388 158.4
[M+H-H2O]+ 284.991490 159.1
[M+HCOO]- 346.992431 180.4
[M+CH3COO]- 361.008081 199.6
[M+Na-2H]- 322.968896 165.3
[M]+ 301.99368142 178.7
[M]- 301.99477858 178.7
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