CID 202582

Piperonyl cyclohexanone

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

C1CCC(=O)C(C1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C14H16O3/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-6,8,11H,1-4,7,9H2

InChIKey

OSKIADHYNKFIHB-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.10994 Da
Monoisotopic Mass: 2.7
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]+	233.11722	150.1
[M+Na]+	255.09916	156.3
[M-H]-	231.10266	158.3
[M+NH4]+	250.14376	167.9
[M+K]+	271.07310	155.5
[M+H-H2O]+	215.10720	144.0
[M+HCOO]-	277.10814	168.3
[M+CH3COO]-	291.12379	162.7
[M+Na-2H]-	253.08461	154.8
[M]+	232.10939	148.6
[M]-	232.11049	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe