CID 5271534

6-bromo-3-hydroxy-2-(4-methoxyphenyl)chroman-4-one

Structural Information

Molecular Formula
C16H13BrO4
SMILES
COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=CC(=C3)Br)O
InChI
InChI=1S/C16H13BrO4/c1-20-11-5-2-9(3-6-11)16-15(19)14(18)12-8-10(17)4-7-13(12)21-16/h2-8,15-16,19H,1H3
InChIKey
YAJIAVJYVXNSNF-UHFFFAOYSA-N
Compound name
6-bromo-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.99973 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00701 171.1
[M+Na]+ 370.98895 182.5
[M-H]- 346.99245 180.7
[M+NH4]+ 366.03355 187.4
[M+K]+ 386.96289 172.4
[M+H-H2O]+ 330.99699 169.9
[M+HCOO]- 392.99793 187.7
[M+CH3COO]- 407.01358 206.4
[M+Na-2H]- 368.97440 176.6
[M]+ 347.99918 191.0
[M]- 348.00028 191.0
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.