CID 66981037

Dtxsid001033547

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCCC1=CC2=C(C=C1)OC(O2)C(=O)C

InChI

InChI=1S/C12H14O3/c1-3-4-9-5-6-10-11(7-9)15-12(14-10)8(2)13/h5-7,12H,3-4H2,1-2H3

InChIKey

DTASASPITSYOBC-UHFFFAOYSA-N

Compound name

1-(5-propyl-1,3-benzodioxol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 117
Patents: 206.0943 Da
Monoisotopic Mass: 2.9
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]+	207.10158	144.3
[M+Na]+	229.08352	152.8
[M-H]-	205.08702	150.3
[M+NH4]+	224.12812	163.9
[M+K]+	245.05746	153.0
[M+H-H2O]+	189.09156	139.4
[M+HCOO]-	251.09250	165.1
[M+CH3COO]-	265.10815	186.6
[M+Na-2H]-	227.06897	149.9
[M]+	206.09375	148.4
[M]-	206.09485	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe