CID 24971217

Chembl495571

Structural Information

Molecular Formula
C18H15BrO5
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OCCCBr)O
InChI
InChI=1S/C18H15BrO5/c19-6-1-7-23-13-8-15(21)17-16(9-13)24-10-14(18(17)22)11-2-4-12(20)5-3-11/h2-5,8-10,20-21H,1,6-7H2
InChIKey
AJGLTUKQQZKQIE-UHFFFAOYSA-N
Compound name
7-(3-bromopropoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

390.01028 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.01756 181.2
[M+Na]+ 412.99950 192.6
[M-H]- 389.00300 189.7
[M+NH4]+ 408.04410 195.1
[M+K]+ 428.97344 181.9
[M+H-H2O]+ 373.00754 179.3
[M+HCOO]- 435.00848 198.3
[M+CH3COO]- 449.02413 211.3
[M+Na-2H]- 410.98495 186.9
[M]+ 390.00973 203.8
[M]- 390.01083 203.8
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