CID 3047549

1-isopropoxy-3-(o-tolyloxy)-2-propanol

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC1=CC=CC=C1OCC(COC(C)C)O

InChI

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

InChIKey

LCTSOABYLNTYGL-UHFFFAOYSA-N

Compound name

1-(2-methylphenoxy)-3-propan-2-yloxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.7
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	152.7
[M+Na]+	247.130468	158.3
[M-H]-	223.133974	154.6
[M+NH4]+	242.175073	170.4
[M+K]+	263.104408	157.1
[M+H-H2O]+	207.138510	146.5
[M+HCOO]-	269.139451	173.1
[M+CH3COO]-	283.155101	189.6
[M+Na-2H]-	245.115916	155.1
[M]+	224.14070142	155.7
[M]-	224.14179858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.