CID 122920

1,3-dibutyrin

Structural Information

Molecular Formula
C11H20O5
SMILES
CCCC(=O)OCC(COC(=O)CCC)O
InChI
InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
InChIKey
KBWFWZJNPVZRRG-UHFFFAOYSA-N
Compound name
(3-butanoyloxy-2-hydroxypropyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

546
Patents

232.13107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.138346 154.9
[M+Na]+ 255.120288 159.5
[M-H]- 231.123794 153.1
[M+NH4]+ 250.164893 172.0
[M+K]+ 271.094228 159.8
[M+H-H2O]+ 215.128330 149.3
[M+HCOO]- 277.129271 174.2
[M+CH3COO]- 291.144921 189.0
[M+Na-2H]- 253.105736 155.2
[M]+ 232.13052142 160.0
[M]- 232.13161858 160.0
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

No patent data available for this compound.