CID 99687

1801-20-3

Structural Information

Molecular Formula
C15H9BrO2
SMILES
C1=CC=C(C=C1)C2(C(=O)C3=CC=CC=C3C2=O)Br
InChI
InChI=1S/C15H9BrO2/c16-15(10-6-2-1-3-7-10)13(17)11-8-4-5-9-12(11)14(15)18/h1-9H
InChIKey
GEUAEOKKYUSIJF-UHFFFAOYSA-N
Compound name
2-bromo-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

299.97858 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98586 160.0
[M+Na]+ 322.96780 173.5
[M-H]- 298.97130 170.9
[M+NH4]+ 318.01240 183.6
[M+K]+ 338.94174 161.5
[M+H-H2O]+ 282.97584 160.6
[M+HCOO]- 344.97678 181.6
[M+CH3COO]- 358.99243 175.5
[M+Na-2H]- 320.95325 166.5
[M]+ 299.97803 179.2
[M]- 299.97913 179.2
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