CID 122426

29602-44-6

Structural Information

Molecular Formula

C₁₃H₂₄O₆

SMILES

C(CCCC(=O)OCCO)CCCC(=O)OCCO

InChI

InChI=1S/C13H24O6/c14-8-10-18-12(16)6-4-2-1-3-5-7-13(17)19-11-9-15/h14-15H,1-11H2

InChIKey

RLLLKKWXYJLXOU-UHFFFAOYSA-N

Compound name

bis(2-hydroxyethyl) nonanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 49
Patents: 276.1573 Da
Monoisotopic Mass: 0.8
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]+	277.164576	166.5
[M+Na]+	299.146518	169.9
[M-H]-	275.150024	162.7
[M+NH4]+	294.191123	181.0
[M+K]+	315.120458	168.8
[M+H-H2O]+	259.154560	160.3
[M+HCOO]-	321.155501	184.8
[M+CH3COO]-	335.171151	193.6
[M+Na-2H]-	297.131966	166.5
[M]+	276.15675142	172.5
[M]-	276.15784858	172.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe