CID 116423

Brn 3265820

Structural Information

Molecular Formula
C12H18O4
SMILES
CC1=CC(=CC=C1)OCC(CO)(CO)CO
InChI
InChI=1S/C12H18O4/c1-10-3-2-4-11(5-10)16-9-12(6-13,7-14)8-15/h2-5,13-15H,6-9H2,1H3
InChIKey
NNWSPTNNCFFSLD-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2-[(3-methylphenoxy)methyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 151.6
[M+Na]+ 249.109728 157.5
[M-H]- 225.113234 151.0
[M+NH4]+ 244.154333 167.9
[M+K]+ 265.083668 154.8
[M+H-H2O]+ 209.117770 146.3
[M+HCOO]- 271.118711 169.9
[M+CH3COO]- 285.134361 182.4
[M+Na-2H]- 247.095176 156.8
[M]+ 226.11996142 152.7
[M]- 226.12105858 152.7
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.