CID 68953

Isobromindione

Structural Information

Molecular Formula
C15H9BrO2
SMILES
C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H
InChIKey
QFLZIWVSQDZLNW-UHFFFAOYSA-N
Compound name
5-bromo-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

123
Patents

299.97858 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98586 160.7
[M+Na]+ 322.96780 174.0
[M-H]- 298.97130 171.6
[M+NH4]+ 318.01240 182.7
[M+K]+ 338.94174 161.9
[M+H-H2O]+ 282.97584 161.0
[M+HCOO]- 344.97678 182.2
[M+CH3COO]- 358.99243 176.1
[M+Na-2H]- 320.95325 165.5
[M]+ 299.97803 179.8
[M]- 299.97913 179.8
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