CID 9473

Piperonyl acetate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC(=O)OCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3

InChIKey

PFWYHTORQZAGCA-UHFFFAOYSA-N

Compound name

1,3-benzodioxol-5-ylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 1209
Patents: 194.0579 Da
Monoisotopic Mass: 1.6
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]+	195.065176	137.9
[M+Na]+	217.047118	146.2
[M-H]-	193.050624	143.9
[M+NH4]+	212.091723	157.6
[M+K]+	233.021058	147.5
[M+H-H2O]+	177.055160	132.9
[M+HCOO]-	239.056101	159.6
[M+CH3COO]-	253.071751	180.9
[M+Na-2H]-	215.032566	145.3
[M]+	194.05735142	142.2
[M]-	194.05844858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe