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

0
References

622
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

literature stripe

Patent stripe

patents stripe