CID 455701

3-acetoxytremetone

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)OC(=O)C
InChI
InChI=1S/C15H16O4/c1-8(2)14-15(18-10(4)17)12-7-11(9(3)16)5-6-13(12)19-14/h5-7,14-15H,1H2,2-4H3
InChIKey
YBBZHQYJPSHIMD-UHFFFAOYSA-N
Compound name
(5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.10486 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 157.8
[M+Na]+ 283.09408 165.7
[M-H]- 259.09758 163.3
[M+NH4]+ 278.13868 176.4
[M+K]+ 299.06802 164.7
[M+H-H2O]+ 243.10212 152.8
[M+HCOO]- 305.10306 177.0
[M+CH3COO]- 319.11871 198.4
[M+Na-2H]- 281.07953 158.1
[M]+ 260.10431 161.5
[M]- 260.10541 161.5
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

No patent data available for this compound.