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

126
Patents

262.178 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.185276 165.7
[M+Na]+ 285.167218 169.0
[M-H]- 261.170724 160.7
[M+NH4]+ 280.211823 180.4
[M+K]+ 301.141158 167.1
[M+H-H2O]+ 245.175260 160.5
[M+HCOO]- 307.176201 181.5
[M+CH3COO]- 321.191851 190.1
[M+Na-2H]- 283.152666 167.3
[M]+ 262.17745142 169.3
[M]- 262.17854858 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