CID 119104

1'-acetoxychavicol acetate

Structural Information

Molecular Formula
C13H14O4
SMILES
CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
InChI
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChIKey
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Compound name
[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

89
References

257
Patents

234.0892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 150.5
[M+Na]+ 257.07842 157.3
[M-H]- 233.08192 154.2
[M+NH4]+ 252.12302 168.3
[M+K]+ 273.05236 156.3
[M+H-H2O]+ 217.08646 144.3
[M+HCOO]- 279.08740 172.4
[M+CH3COO]- 293.10305 191.3
[M+Na-2H]- 255.06387 152.4
[M]+ 234.08865 154.0
[M]- 234.08975 154.0
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