CID 455702

1-[2,3-dihydro-6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]ethanone

Structural Information

Molecular Formula
C13H14O3
SMILES
CC(=C)C1CC2=CC(=C(C=C2O1)O)C(=O)C
InChI
InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3
InChIKey
FHJSLVLVJPGFRY-UHFFFAOYSA-N
Compound name
1-(6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

218.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 147.4
[M+Na]+ 241.08352 155.8
[M-H]- 217.08702 151.7
[M+NH4]+ 236.12812 167.2
[M+K]+ 257.05746 153.9
[M+H-H2O]+ 201.09156 142.9
[M+HCOO]- 263.09250 166.4
[M+CH3COO]- 277.10815 188.3
[M+Na-2H]- 239.06897 149.3
[M]+ 218.09375 148.5
[M]- 218.09485 148.5
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