CID 637563

Anethole

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

C/C=C/C1=CC=C(C=C1)OC

InChI

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

InChIKey

RUVINXPYWBROJD-ONEGZZNKSA-N

Compound name

1-methoxy-4-[(E)-prop-1-enyl]benzene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 488
References: 54936
Patents: 148.08882 Da
Monoisotopic Mass: 3.3
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]+	149.09610	130.8
[M+Na]+	171.07804	144.7
[M+NH4]+	166.12264	140.2
[M+K]+	187.05198	136.9
[M-H]-	147.08154	133.6
[M+Na-2H]-	169.06349	138.7
[M]+	148.08827	133.6
[M]-	148.08937	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe