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

27
Patents

286.21442 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 170.4
[M+Na]+ 309.20364 173.6
[M-H]- 285.20714 169.9
[M+NH4]+ 304.24824 186.3
[M+K]+ 325.17758 175.0
[M+H-H2O]+ 269.21168 165.6
[M+HCOO]- 331.21262 185.1
[M+CH3COO]- 345.22827 206.9
[M+Na-2H]- 307.18909 166.3
[M]+ 286.21387 175.6
[M]- 286.21497 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.