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]+ 261.11214 158.9
[M+Na]+ 283.09408 165.8
[M-H]- 259.09758 163.9
[M+NH4]+ 278.13868 177.1
[M+K]+ 299.06802 164.8
[M+H-H2O]+ 243.10212 153.5
[M+HCOO]- 305.10306 178.1
[M+CH3COO]- 319.11871 197.1
[M+Na-2H]- 281.07953 159.7
[M]+ 260.10431 162.1
[M]- 260.10541 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.