CID 270582

96543-89-4

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1=CC2=C(C=C1C(=O)C)OCO2

InChI

InChI=1S/C10H10O3/c1-6-3-9-10(13-5-12-9)4-8(6)7(2)11/h3-4H,5H2,1-2H3

InChIKey

KAVOCUHQVRBQAL-UHFFFAOYSA-N

Compound name

1-(6-methyl-1,3-benzodioxol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.06299 Da
Monoisotopic Mass: 1.8
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	134.4
[M+Na]+	201.052208	143.8
[M-H]-	177.055714	140.8
[M+NH4]+	196.096813	155.2
[M+K]+	217.026148	144.5
[M+H-H2O]+	161.060250	130.0
[M+HCOO]-	223.061191	155.9
[M+CH3COO]-	237.076841	180.6
[M+Na-2H]-	199.037656	141.1
[M]+	178.06244142	137.9
[M]-	178.06353858	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe