CID 214593

33513-40-5

Structural Information

Molecular Formula
C12H9BrO4
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C12H9BrO4/c1-2-16-12(15)11-6-9(14)8-5-7(13)3-4-10(8)17-11/h3-6H,2H2,1H3
InChIKey
BDESGNKGTJQLCI-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

295.9684 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.975676 153.0
[M+Na]+ 318.957618 165.9
[M-H]- 294.961124 161.4
[M+NH4]+ 314.002223 172.2
[M+K]+ 334.931558 156.8
[M+H-H2O]+ 278.965660 152.8
[M+HCOO]- 340.966601 173.2
[M+CH3COO]- 354.982251 197.7
[M+Na-2H]- 316.943066 161.2
[M]+ 295.96785142 176.4
[M]- 295.96894858 176.4
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