CID 116724

Octanoic acid, 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester

Structural Information

Molecular Formula
C15H26O6
SMILES
CCCCCCCC(=O)OC(COC(=O)C)COC(=O)C
InChI
InChI=1S/C15H26O6/c1-4-5-6-7-8-9-15(18)21-14(10-19-12(2)16)11-20-13(3)17/h14H,4-11H2,1-3H3
InChIKey
QSCYGMBVVDDPGY-UHFFFAOYSA-N
Compound name
1,3-diacetyloxypropan-2-yl octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

212
Patents

302.17294 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.180216 173.5
[M+Na]+ 325.162158 177.0
[M-H]- 301.165664 172.5
[M+NH4]+ 320.206763 188.4
[M+K]+ 341.136098 177.6
[M+H-H2O]+ 285.170200 167.1
[M+HCOO]- 347.171141 192.5
[M+CH3COO]- 361.186791 204.8
[M+Na-2H]- 323.147606 171.3
[M]+ 302.17239142 182.1
[M]- 302.17348858 182.1
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