CID 217221

38322-72-4

Structural Information

Molecular Formula
C13H11BrO4
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C(=CC(=C2)C)Br
InChI
InChI=1S/C13H11BrO4/c1-3-17-13(16)11-6-10(15)8-4-7(2)5-9(14)12(8)18-11/h4-6H,3H2,1-2H3
InChIKey
QMWCBNYGYPWUEO-UHFFFAOYSA-N
Compound name
ethyl 8-bromo-6-methyl-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

309.98407 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.99135 157.2
[M+Na]+ 332.97329 170.5
[M-H]- 308.97679 165.7
[M+NH4]+ 328.01789 176.0
[M+K]+ 348.94723 161.1
[M+H-H2O]+ 292.98133 156.8
[M+HCOO]- 354.98227 176.9
[M+CH3COO]- 368.99792 201.7
[M+Na-2H]- 330.95874 164.1
[M]+ 309.98352 181.2
[M]- 309.98462 181.2
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

patents stripe