CID 115612

3-(o-propoxyphenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCOC1=CC=CC=C1OCC(CO)O
InChI
InChI=1S/C12H18O4/c1-2-7-15-11-5-3-4-6-12(11)16-9-10(14)8-13/h3-6,10,13-14H,2,7-9H2,1H3
InChIKey
SHLGUEVDTGWLBS-UHFFFAOYSA-N
Compound name
3-(2-propoxyphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 151.2
[M+Na]+ 249.109728 156.9
[M-H]- 225.113234 151.7
[M+NH4]+ 244.154333 168.0
[M+K]+ 265.083668 155.1
[M+H-H2O]+ 209.117770 145.0
[M+HCOO]- 271.118711 171.6
[M+CH3COO]- 285.134361 185.3
[M+Na-2H]- 247.095176 154.8
[M]+ 226.11996142 153.9
[M]- 226.12105858 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.