CID 139596017

Ns00076557

Structural Information

Molecular Formula
C15H28O4
SMILES
CCC(=O)OCC(C)(C)C(C(C)(C)C)OC(=O)CC
InChI
InChI=1S/C15H28O4/c1-8-11(16)18-10-15(6,7)13(14(3,4)5)19-12(17)9-2/h13H,8-10H2,1-7H3
InChIKey
MAXMKOMTQLCQPJ-UHFFFAOYSA-N
Compound name
(2,2,4,4-tetramethyl-3-propanoyloxypentyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 166.2
[M+Na]+ 295.187978 170.8
[M-H]- 271.191484 166.0
[M+NH4]+ 290.232583 183.0
[M+K]+ 311.161918 171.4
[M+H-H2O]+ 255.196020 161.8
[M+HCOO]- 317.196961 182.6
[M+CH3COO]- 331.212611 201.6
[M+Na-2H]- 293.173426 167.2
[M]+ 272.19821142 172.4
[M]- 272.19930858 172.4
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.