CID 106737

2-methyloctane-1,3-diyl diacetate

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCCCC(C(C)COC(=O)C)OC(=O)C
InChI
InChI=1S/C13H24O4/c1-5-6-7-8-13(17-12(4)15)10(2)9-16-11(3)14/h10,13H,5-9H2,1-4H3
InChIKey
TVGYJOZXWMFEJX-UHFFFAOYSA-N
Compound name
(3-acetyloxy-2-methyloctyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

244.16747 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 159.6
[M+Na]+ 267.15669 166.6
[M+NH4]+ 262.20129 164.5
[M+K]+ 283.13063 163.2
[M-H]- 243.16019 156.4
[M+Na-2H]- 265.14214 159.4
[M]+ 244.16692 159.2
[M]- 244.16802 159.2
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