CID 11111982

3'-bromo-6'-hydroxy-2',4,4'-trimethoxychalcone

Structural Information

Molecular Formula
C18H17BrO5
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)Br)OC
InChI
InChI=1S/C18H17BrO5/c1-22-12-7-4-11(5-8-12)6-9-13(20)16-14(21)10-15(23-2)17(19)18(16)24-3/h4-10,21H,1-3H3/b9-6+
InChIKey
PNMLJMWWFUWWKQ-RMKNXTFCSA-N
Compound name
(E)-1-(3-bromo-6-hydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.02594 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03322 179.7
[M+Na]+ 415.01516 190.6
[M-H]- 391.01866 187.8
[M+NH4]+ 410.05976 194.5
[M+K]+ 430.98910 179.3
[M+H-H2O]+ 375.02320 177.7
[M+HCOO]- 437.02414 198.7
[M+CH3COO]- 451.03979 214.6
[M+Na-2H]- 413.00061 181.5
[M]+ 392.02539 203.3
[M]- 392.02649 203.3
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

No patent data available for this compound.