CID 12890

728-84-7

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

162
Patents

301.99423 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00151 161.0
[M+Na]+ 324.98345 169.6
[M-H]- 300.98695 169.6
[M+NH4]+ 320.02805 178.8
[M+K]+ 340.95739 158.6
[M+H-H2O]+ 284.99149 160.0
[M+HCOO]- 346.99243 180.3
[M+CH3COO]- 361.00808 199.3
[M+Na-2H]- 322.96890 165.7
[M]+ 301.99368 178.6
[M]- 301.99478 178.6
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