CID 21117835

Ns00056892

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCC(O)OC(C)COC1=CC=CC=C1

InChI

InChI=1S/C12H18O3/c1-3-12(13)15-10(2)9-14-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3

InChIKey

RQKBSKJEOCLWKX-UHFFFAOYSA-N

Compound name

1-(1-phenoxypropan-2-yloxy)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.1256 Da
Monoisotopic Mass: 2.6
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]+	211.132876	148.8
[M+Na]+	233.114818	153.9
[M-H]-	209.118324	150.5
[M+NH4]+	228.159423	166.7
[M+K]+	249.088758	152.9
[M+H-H2O]+	193.122860	142.5
[M+HCOO]-	255.123801	169.6
[M+CH3COO]-	269.139451	185.5
[M+Na-2H]-	231.100266	152.4
[M]+	210.12505142	151.0
[M]-	210.12614858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.