CID 122971

32815-92-2

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCC(=O)OCC(C)(C)C(C(C)C)OC(=O)CC

InChI

InChI=1S/C14H26O4/c1-7-11(15)17-9-14(5,6)13(10(3)4)18-12(16)8-2/h10,13H,7-9H2,1-6H3

InChIKey

BBXVZOFESFUKEH-UHFFFAOYSA-N

Compound name

(2,2,4-trimethyl-3-propanoyloxypentyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 258.1831 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.190376	163.2
[M+Na]+	281.172318	167.4
[M-H]-	257.175824	162.8
[M+NH4]+	276.216923	180.2
[M+K]+	297.146258	168.3
[M+H-H2O]+	241.180360	158.2
[M+HCOO]-	303.181301	180.4
[M+CH3COO]-	317.196951	199.7
[M+Na-2H]-	279.157766	162.3
[M]+	258.18255142	168.9
[M]-	258.18364858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe