CID 116544

64114-59-6

Structural Information

Molecular Formula

C₁₂H₂₂O₇

SMILES

C(CCC(=O)OCCOCCOCCO)CC(=O)O

InChI

InChI=1S/C12H22O7/c13-5-6-17-7-8-18-9-10-19-12(16)4-2-1-3-11(14)15/h13H,1-10H2,(H,14,15)

InChIKey

ZJRNXLJWZAVCCB-UHFFFAOYSA-N

Compound name

6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 278.13657 Da
Monoisotopic Mass: -0.7
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]+	279.14385	163.5
[M+Na]+	301.12579	167.1
[M-H]-	277.12929	159.8
[M+NH4]+	296.17039	177.7
[M+K]+	317.09973	166.8
[M+H-H2O]+	261.13383	157.2
[M+HCOO]-	323.13477	182.3
[M+CH3COO]-	337.15042	193.4
[M+Na-2H]-	299.11124	164.3
[M]+	278.13602	170.6
[M]-	278.13712	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe