CID 78407

Methyl piperonyl ketone

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

InChIKey

XIYKRJLTYKUWAM-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 12
References: 397
Patents: 178.06299 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]+	179.070266	134.9
[M+Na]+	201.052208	143.3
[M-H]-	177.055714	140.9
[M+NH4]+	196.096813	155.3
[M+K]+	217.026148	144.0
[M+H-H2O]+	161.060250	130.1
[M+HCOO]-	223.061191	156.4
[M+CH3COO]-	237.076841	179.4
[M+Na-2H]-	199.037656	142.2
[M]+	178.06244142	137.9
[M]-	178.06353858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe