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

141
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 165.7
[M+Na]+ 285.16722 169.0
[M-H]- 261.17072 160.7
[M+NH4]+ 280.21182 180.4
[M+K]+ 301.14116 167.1
[M+H-H2O]+ 245.17526 160.5
[M+HCOO]- 307.17620 181.5
[M+CH3COO]- 321.19185 190.1
[M+Na-2H]- 283.15267 167.3
[M]+ 262.17745 169.3
[M]- 262.17855 169.3
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