CID 36868

1'-acetoxysafrole

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3

InChIKey

TXUCQVJZBXYDKH-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)prop-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 220.07356 Da
Monoisotopic Mass: 2.5
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]+	221.08084	146.4
[M+Na]+	243.06278	157.4
[M+NH4]+	238.10738	153.8
[M+K]+	259.03672	155.0
[M-H]-	219.06628	149.5
[M+Na-2H]-	241.04823	149.1
[M]+	220.07301	148.6
[M]-	220.07411	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe