CID 5356573

3-(2-bromophenyl)-7-hydroxy-2-methyl-4h-chromen-4-one

Structural Information

Molecular Formula
C16H11BrO3
SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=CC=C3Br
InChI
InChI=1S/C16H11BrO3/c1-9-15(11-4-2-3-5-13(11)17)16(19)12-7-6-10(18)8-14(12)20-9/h2-8,18H,1H3
InChIKey
YQQOAUFAXVLCII-UHFFFAOYSA-N
Compound name
3-(2-bromophenyl)-7-hydroxy-2-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.98917 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99645 166.1
[M+Na]+ 352.97839 179.6
[M-H]- 328.98189 176.5
[M+NH4]+ 348.02299 183.4
[M+K]+ 368.95233 168.7
[M+H-H2O]+ 312.98643 165.2
[M+HCOO]- 374.98737 185.3
[M+CH3COO]- 389.00302 180.7
[M+Na-2H]- 350.96384 173.3
[M]+ 329.98862 187.3
[M]- 329.98972 187.3
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.