CID 2799663

6-bromo-3-butyryl-2h-chromen-2-one

Structural Information

Molecular Formula
C13H11BrO3
SMILES
CCCC(=O)C1=CC2=C(C=CC(=C2)Br)OC1=O
InChI
InChI=1S/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3
InChIKey
RDBKKAPCFCJFND-UHFFFAOYSA-N
Compound name
6-bromo-3-butanoylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

293.98917 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.99645 155.1
[M+Na]+ 316.97839 167.7
[M-H]- 292.98189 163.3
[M+NH4]+ 312.02299 174.3
[M+K]+ 332.95233 157.7
[M+H-H2O]+ 276.98643 154.9
[M+HCOO]- 338.98737 174.7
[M+CH3COO]- 353.00302 199.1
[M+Na-2H]- 314.96384 162.6
[M]+ 293.98862 177.6
[M]- 293.98972 177.6
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