CID 22349105

Dtxsid101210861

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCC1=CC=C(C=C1)OCCCCO

InChI

InChI=1S/C12H18O2/c1-2-11-5-7-12(8-6-11)14-10-4-3-9-13/h5-8,13H,2-4,9-10H2,1H3

InChIKey

KGCFFACJHOJXPC-UHFFFAOYSA-N

Compound name

4-(4-ethylphenoxy)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 90
Patents: 194.13068 Da
Monoisotopic Mass: 2.7
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]+	195.13796	144.3
[M+Na]+	217.11990	150.9
[M-H]-	193.12340	146.3
[M+NH4]+	212.16450	163.4
[M+K]+	233.09384	148.4
[M+H-H2O]+	177.12794	138.4
[M+HCOO]-	239.12888	166.9
[M+CH3COO]-	253.14453	182.9
[M+Na-2H]-	215.10535	149.8
[M]+	194.13013	146.7
[M]-	194.13123	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe