CID 363561

Nsc628525

Structural Information

Molecular Formula
C17H9BrO2
SMILES
C1=CC=C(C=C1)C2=C3C(=CC(=O)C4=C3C(=CC=C4)O2)Br
InChI
InChI=1S/C17H9BrO2/c18-12-9-13(19)11-7-4-8-14-15(11)16(12)17(20-14)10-5-2-1-3-6-10/h1-9H
InChIKey
LJELLXTWQHVQOY-UHFFFAOYSA-N
Compound name
5-bromo-3-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.97858 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.98586 168.2
[M+Na]+ 346.96780 182.4
[M-H]- 322.97130 180.2
[M+NH4]+ 342.01240 189.2
[M+K]+ 362.94174 171.6
[M+H-H2O]+ 306.97584 168.2
[M+HCOO]- 368.97678 189.1
[M+CH3COO]- 382.99243 183.6
[M+Na-2H]- 344.95325 176.1
[M]+ 323.97803 190.9
[M]- 323.97913 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.