CID 93439

2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)

Structural Information

Molecular Formula
C16H30O4
SMILES
CC(C)C(=O)OCC(C)C(C(C)(C)C)OC(=O)C(C)C
InChI
InChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3
InChIKey
PXNPSORLYYNBLA-UHFFFAOYSA-N
Compound name
[2,4,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

286.21442 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 170.4
[M+Na]+ 309.203638 173.6
[M-H]- 285.207144 169.9
[M+NH4]+ 304.248243 186.3
[M+K]+ 325.177578 175.0
[M+H-H2O]+ 269.211680 165.6
[M+HCOO]- 331.212621 185.1
[M+CH3COO]- 345.228271 206.9
[M+Na-2H]- 307.189086 166.3
[M]+ 286.21387142 175.6
[M]- 286.21496858 175.6
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