CID 5747958

2-acetyl-5-bromo-1,3-dihydroxy-9h-xanthen-9-one

Structural Information

Molecular Formula
C15H9BrO5
SMILES
CC(=O)C1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3Br)O
InChI
InChI=1S/C15H9BrO5/c1-6(17)11-9(18)5-10-12(14(11)20)13(19)7-3-2-4-8(16)15(7)21-10/h2-5,18,20H,1H3
InChIKey
SVBQBKHIZWODHH-UHFFFAOYSA-N
Compound name
2-acetyl-5-bromo-1,3-dihydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.96335 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.97063 166.0
[M+Na]+ 370.95257 180.4
[M-H]- 346.95607 173.6
[M+NH4]+ 365.99717 183.0
[M+K]+ 386.92651 170.1
[M+H-H2O]+ 330.96061 165.4
[M+HCOO]- 392.96155 183.1
[M+CH3COO]- 406.97720 206.0
[M+Na-2H]- 368.93802 173.2
[M]+ 347.96280 189.4
[M]- 347.96390 189.4
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

No patent data available for this compound.