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: 87
References: 257
Patents: 234.0892 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.09648	151.7
[M+Na]+	257.07842	162.5
[M+NH4]+	252.12302	157.8
[M+K]+	273.05236	158.0
[M-H]-	233.08192	151.6
[M+Na-2H]-	255.06387	156.1
[M]+	234.08865	152.9
[M]-	234.08975	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe