CID 113930

3-(m-butylphenoxy)-1,2-propanediol

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCC1=CC(=CC=C1)OCC(CO)O

InChI

InChI=1S/C13H20O3/c1-2-3-5-11-6-4-7-13(8-11)16-10-12(15)9-14/h4,6-8,12,14-15H,2-3,5,9-10H2,1H3

InChIKey

CZWHCHAGVJACTE-UHFFFAOYSA-N

Compound name

3-(3-butylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 224.14125 Da
Monoisotopic Mass: 2.5
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]+	225.14853	153.0
[M+Na]+	247.13047	158.4
[M-H]-	223.13397	153.4
[M+NH4]+	242.17507	170.0
[M+K]+	263.10441	155.8
[M+H-H2O]+	207.13851	146.9
[M+HCOO]-	269.13945	172.9
[M+CH3COO]-	283.15510	186.2
[M+Na-2H]-	245.11592	156.1
[M]+	224.14070	154.7
[M]-	224.14180	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe