CID 3663371

21563-29-1

Structural Information

Molecular Formula
C12H5BrO3
SMILES
C1=CC2=C3C(=C1)C(=O)OC(=O)C3=C(C=C2)Br
InChI
InChI=1S/C12H5BrO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(15)16-11(7)14/h1-5H
InChIKey
TZUREPOYENXNME-UHFFFAOYSA-N
Compound name
6-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

886
Patents

275.9422 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.949476 149.0
[M+Na]+ 298.931418 162.3
[M-H]- 274.934924 157.5
[M+NH4]+ 293.976023 170.1
[M+K]+ 314.905358 152.5
[M+H-H2O]+ 258.939460 149.1
[M+HCOO]- 320.940401 167.0
[M+CH3COO]- 334.956051 164.5
[M+Na-2H]- 296.916866 158.9
[M]+ 275.94165142 169.9
[M]- 275.94274858 169.9
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