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: 136
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	133.0
[M+Na]+	201.052208	143.6
[M-H]-	177.055714	143.5
[M+NH4]+	196.096813	147.3
[M+K]+	217.026148	144.8
[M+H-H2O]+	161.060250	127.4
[M+HCOO]-	223.061191	153.9
[M+CH3COO]-	237.076841	147.7
[M+Na-2H]-	199.037656	142.5
[M]+	178.06244142	139.0
[M]-	178.06353858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe