CID 116422

2-hydroxymethyl-2-phenoxymethyl-1,3-propanediol

Structural Information

Molecular Formula
C11H16O4
SMILES
C1=CC=C(C=C1)OCC(CO)(CO)CO
InChI
InChI=1S/C11H16O4/c12-6-11(7-13,8-14)9-15-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2
InChIKey
PSIRMGCYQXQWBH-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2-(phenoxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

212.10486 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.112136 147.4
[M+Na]+ 235.094078 152.8
[M-H]- 211.097584 146.5
[M+NH4]+ 230.138683 163.8
[M+K]+ 251.068018 150.2
[M+H-H2O]+ 195.102120 141.9
[M+HCOO]- 257.103061 166.0
[M+CH3COO]- 271.118711 178.1
[M+Na-2H]- 233.079526 153.8
[M]+ 212.10431142 147.6
[M]- 212.10540858 147.6
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