CID 108962

3-hydroxy-2,2-bis(hydroxymethyl)propyl octanoate

Structural Information

Molecular Formula
C13H26O5
SMILES
CCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C13H26O5/c1-2-3-4-5-6-7-12(17)18-11-13(8-14,9-15)10-16/h14-16H,2-11H2,1H3
InChIKey
VYZAPFCSOUVFIE-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

262.178 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.18528 163.8
[M+Na]+ 285.16722 169.3
[M+NH4]+ 280.21182 167.4
[M+K]+ 301.14116 166.3
[M-H]- 261.17072 158.8
[M+Na-2H]- 283.15267 162.5
[M]+ 262.17745 162.6
[M]- 262.17855 162.6
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

patents stripe