CID 4484222

1'-acetoxyeugenol

Structural Information

Molecular Formula
C14H16O5
SMILES
CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
InChI
InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3
InChIKey
NKRBAUXTIWONOV-UHFFFAOYSA-N
Compound name
[4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

197
Patents

264.09976 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10704 156.8
[M+Na]+ 287.08898 163.9
[M-H]- 263.09248 160.6
[M+NH4]+ 282.13358 173.6
[M+K]+ 303.06292 163.4
[M+H-H2O]+ 247.09702 150.5
[M+HCOO]- 309.09796 178.5
[M+CH3COO]- 323.11361 197.6
[M+Na-2H]- 285.07443 157.7
[M]+ 264.09921 162.5
[M]- 264.10031 162.5
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