CID 10177014

1,2-dibutyrin

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

3
References

713
Patents

232.13107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.13835 154.9
[M+Na]+ 255.12029 159.5
[M-H]- 231.12379 153.1
[M+NH4]+ 250.16489 172.0
[M+K]+ 271.09423 159.8
[M+H-H2O]+ 215.12833 149.3
[M+HCOO]- 277.12927 174.2
[M+CH3COO]- 291.14492 189.0
[M+Na-2H]- 253.10574 155.2
[M]+ 232.13052 160.0
[M]- 232.13162 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.