CID 115615

63991-79-7

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCC1=CC=C(C=C1)OCC(CO)O

InChI

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

InChIKey

JGFCZGSHTBKQHF-UHFFFAOYSA-N

Compound name

3-(4-propylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 210.1256 Da
Monoisotopic Mass: 1.9
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]+	211.13288	148.4
[M+Na]+	233.11482	154.2
[M-H]-	209.11832	149.0
[M+NH4]+	228.15942	165.9
[M+K]+	249.08876	151.8
[M+H-H2O]+	193.12286	142.5
[M+HCOO]-	255.12380	168.6
[M+CH3COO]-	269.13945	183.2
[M+Na-2H]-	231.10027	152.0
[M]+	210.12505	149.7
[M]-	210.12615	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe