CID 3068926

84006-17-7

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

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

InChI

InChI=1S/C14H26O4/c1-7-9(3)13(15)17-11(5)12(6)18-14(16)10(4)8-2/h9-12H,7-8H2,1-6H3

InChIKey

NHRDBXWGFXVLSJ-UHFFFAOYSA-N

Compound name

3-(2-methylbutanoyloxy)butan-2-yl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.1831 Da
Monoisotopic Mass: 3.7
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]+	259.19038	163.2
[M+Na]+	281.17232	169.3
[M+NH4]+	276.21692	167.6
[M+K]+	297.14626	167.4
[M-H]-	257.17582	159.6
[M+Na-2H]-	279.15777	162.1
[M]+	258.18255	162.5
[M]-	258.18365	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe