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

11
Annotation Hits: 495
References: 58983
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]+	149.096096	129.6
[M+Na]+	171.078038	138.0
[M-H]-	147.081544	133.5
[M+NH4]+	166.122643	151.4
[M+K]+	187.051978	135.9
[M+H-H2O]+	131.086080	124.3
[M+HCOO]-	193.087021	154.4
[M+CH3COO]-	207.102671	176.0
[M+Na-2H]-	169.063486	136.8
[M]+	148.08827142	131.0
[M]-	148.08936858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe