CID 14970602

53379-99-0

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

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

InChI

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

InChIKey

RQALAXUIVBCOQY-UHFFFAOYSA-N

Compound name

3-(4-tert-butylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 224.14125 Da
Monoisotopic Mass: 2.3
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]+	225.148526	152.9
[M+Na]+	247.130468	158.8
[M-H]-	223.133974	153.7
[M+NH4]+	242.175073	170.1
[M+K]+	263.104408	156.7
[M+H-H2O]+	207.138510	147.6
[M+HCOO]-	269.139451	171.3
[M+CH3COO]-	283.155101	185.9
[M+Na-2H]-	245.115916	156.8
[M]+	224.14070142	154.1
[M]-	224.14179858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe