CID 3024272

O-(isopentyloxy)anisole

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(C)CCOC1=CC=CC=C1OC

InChI

InChI=1S/C12H18O2/c1-10(2)8-9-14-12-7-5-4-6-11(12)13-3/h4-7,10H,8-9H2,1-3H3

InChIKey

XKBYPOKPAZUNSO-UHFFFAOYSA-N

Compound name

1-methoxy-2-(3-methylbutoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 194.13068 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]+	195.137956	144.1
[M+Na]+	217.119898	150.9
[M-H]-	193.123404	147.6
[M+NH4]+	212.164503	163.8
[M+K]+	233.093838	149.8
[M+H-H2O]+	177.127940	138.0
[M+HCOO]-	239.128881	167.1
[M+CH3COO]-	253.144531	186.4
[M+Na-2H]-	215.105346	148.8
[M]+	194.13013142	147.8
[M]-	194.13122858	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe