CID 44153536

2,2-bis(hydroxymethyl)propane-1,3-diyl dibutyrate

Structural Information

Molecular Formula
C13H24O6
SMILES
CCCC(=O)OCC(CO)(CO)COC(=O)CCC
InChI
InChI=1S/C13H24O6/c1-3-5-11(16)18-9-13(7-14,8-15)10-19-12(17)6-4-2/h14-15H,3-10H2,1-2H3
InChIKey
WVKOWOFPELTOBJ-UHFFFAOYSA-N
Compound name
[2-(butanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

276.1573 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.164576 166.1
[M+Na]+ 299.146518 169.9
[M-H]- 275.150024 162.6
[M+NH4]+ 294.191123 180.8
[M+K]+ 315.120458 169.4
[M+H-H2O]+ 259.154560 160.8
[M+HCOO]- 321.155501 182.9
[M+CH3COO]- 335.171151 194.0
[M+Na-2H]- 297.131966 167.2
[M]+ 276.15675142 171.6
[M]- 276.15784858 171.6
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