CID 13186849

3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol

Structural Information

Molecular Formula
C12H18O4
SMILES
COCCC1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C12H18O4/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,13-14H,6-9H2,1H3
InChIKey
MELFVOGWPJFQBB-UHFFFAOYSA-N
Compound name
3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
Patents

226.12051 Da
Monoisotopic Mass

0.8
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

literature stripe

Patent stripe

patents stripe