CID 101123

Safrole oxide

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1C(O1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C10H10O3/c1-2-9-10(13-6-12-9)4-7(1)3-8-5-11-8/h1-2,4,8H,3,5-6H2

InChIKey

KZYXVVGEWCXONF-UHFFFAOYSA-N

Compound name

5-(oxiran-2-ylmethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 28
References: 73
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]+	179.07027	137.5
[M+Na]+	201.05221	152.2
[M+NH4]+	196.09681	147.6
[M+K]+	217.02615	149.8
[M-H]-	177.05571	151.7
[M+Na-2H]-	199.03766	145.4
[M]+	178.06244	144.9
[M]-	178.06354	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe