CID 489943

12-acetoxytremetone

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(=O)C1=CC2=C(C=C1)O[C@H](C2)C(=C)COC(=O)C
InChI
InChI=1S/C15H16O4/c1-9(8-18-11(3)17)15-7-13-6-12(10(2)16)4-5-14(13)19-15/h4-6,15H,1,7-8H2,2-3H3/t15-/m1/s1
InChIKey
CMOGDVKTFYEQGC-OAHLLOKOSA-N
Compound name
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

260.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.112136 158.9
[M+Na]+ 283.094078 165.8
[M-H]- 259.097584 163.9
[M+NH4]+ 278.138683 177.1
[M+K]+ 299.068018 164.8
[M+H-H2O]+ 243.102120 153.5
[M+HCOO]- 305.103061 178.1
[M+CH3COO]- 319.118711 197.1
[M+Na-2H]- 281.079526 159.7
[M]+ 260.10431142 162.1
[M]- 260.10540858 162.1
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.