CID 44580822

7-(4-bromobutoxy)-5-hydroxy-3-(4-hydroxyphenyl)-4h-chromen-4-one

Structural Information

Molecular Formula
C19H17BrO5
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OCCCCBr)O
InChI
InChI=1S/C19H17BrO5/c20-7-1-2-8-24-14-9-16(22)18-17(10-14)25-11-15(19(18)23)12-3-5-13(21)6-4-12/h3-6,9-11,21-22H,1-2,7-8H2
InChIKey
DZJJJFWDKAPBOW-UHFFFAOYSA-N
Compound name
7-(4-bromobutoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.02594 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.03322 185.9
[M+Na]+ 427.01516 196.8
[M-H]- 403.01866 194.1
[M+NH4]+ 422.05976 199.1
[M+K]+ 442.98910 185.8
[M+H-H2O]+ 387.02320 183.7
[M+HCOO]- 449.02414 202.6
[M+CH3COO]- 463.03979 214.0
[M+Na-2H]- 425.00061 191.0
[M]+ 404.02539 208.7
[M]- 404.02649 208.7
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

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