CID 21527431

Decyl succinate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCCCCCCCCCOC(=O)CCC(=O)O

InChI

InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16/h2-12H2,1H3,(H,15,16)

InChIKey

SJILKDPNOANEEJ-UHFFFAOYSA-N

Compound name

4-decoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 246
Patents: 258.1831 Da
Monoisotopic Mass: 3.9
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	165.8
[M+Na]+	281.17232	169.4
[M-H]-	257.17582	163.4
[M+NH4]+	276.21692	181.9
[M+K]+	297.14626	167.8
[M+H-H2O]+	241.18036	159.8
[M+HCOO]-	303.18130	184.9
[M+CH3COO]-	317.19695	195.7
[M+Na-2H]-	279.15777	165.7
[M]+	258.18255	171.3
[M]-	258.18365	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe