CID 3907491

24050-49-5

Structural Information

Molecular Formula
C12H5BrO3
SMILES
C1=CC2=CC(=CC3=C2C(=C1)C(=O)OC3=O)Br
InChI
InChI=1S/C12H5BrO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H
InChIKey
LYXFXCSFCWZGNZ-UHFFFAOYSA-N
Compound name
7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

275.9422 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.94948 149.0
[M+Na]+ 298.93142 162.3
[M-H]- 274.93492 157.5
[M+NH4]+ 293.97602 170.1
[M+K]+ 314.90536 152.5
[M+H-H2O]+ 258.93946 149.1
[M+HCOO]- 320.94040 167.0
[M+CH3COO]- 334.95605 164.5
[M+Na-2H]- 296.91687 158.9
[M]+ 275.94165 169.9
[M]- 275.94275 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