CID 115779

3-(6-isopropyl-m-tolyloxy)-1,2-propanediol

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC1=CC(=C(C=C1)C(C)C)OCC(CO)O

InChI

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

InChIKey

XIHHEYPANRXLFS-UHFFFAOYSA-N

Compound name

3-(5-methyl-2-propan-2-ylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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]+	225.148526	152.5
[M+Na]+	247.130468	158.6
[M-H]-	223.133974	153.4
[M+NH4]+	242.175073	169.8
[M+K]+	263.104408	156.6
[M+H-H2O]+	207.138510	146.8
[M+HCOO]-	269.139451	171.4
[M+CH3COO]-	283.155101	188.3
[M+Na-2H]-	245.115916	153.7
[M]+	224.14070142	154.0
[M]-	224.14179858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe