CID 69956

Diisopentyl succinate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CC(C)CCOC(=O)CCC(=O)OCCC(C)C

InChI

InChI=1S/C14H26O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h11-12H,5-10H2,1-4H3

InChIKey

VITLQDOBPXWZLH-UHFFFAOYSA-N

Compound name

bis(3-methylbutyl) butanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 136
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	163.9
[M+Na]+	281.17232	170.7
[M+NH4]+	276.21692	168.6
[M+K]+	297.14626	167.1
[M-H]-	257.17582	160.7
[M+Na-2H]-	279.15777	163.5
[M]+	258.18255	163.5
[M]-	258.18365	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe