CID 21540063

Fema no. 4764

Structural Information

Molecular Formula
C16H16O5
SMILES
COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2)O)O)O
InChI
InChI=1S/C16H16O5/c1-21-16-7-3-10(8-15(16)20)2-6-13(18)12-5-4-11(17)9-14(12)19/h3-5,7-9,17,19-20H,2,6H2,1H3
InChIKey
GCOFCBCRRXZXNC-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

103
Patents

288.09976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 163.8
[M+Na]+ 311.088978 171.4
[M-H]- 287.092484 167.2
[M+NH4]+ 306.133583 177.5
[M+K]+ 327.062918 167.7
[M+H-H2O]+ 271.097020 156.8
[M+HCOO]- 333.097961 183.1
[M+CH3COO]- 347.113611 196.1
[M+Na-2H]- 309.074426 165.5
[M]+ 288.09921142 165.5
[M]- 288.10030858 165.5
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