CID 208866

Hexanedioic acid, ester with 1,4-butanediol

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

C(CCC(=O)OCCCCO)CC(=O)O

InChI

InChI=1S/C10H18O5/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13/h11H,1-8H2,(H,12,13)

InChIKey

ZSYUYBMMNNGZIB-UHFFFAOYSA-N

Compound name

6-(4-hydroxybutoxy)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1960
Patents: 218.11542 Da
Monoisotopic Mass: 0.3
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]+	219.122696	150.5
[M+Na]+	241.104638	155.2
[M-H]-	217.108144	147.3
[M+NH4]+	236.149243	167.4
[M+K]+	257.078578	154.3
[M+H-H2O]+	201.112680	145.1
[M+HCOO]-	263.113621	169.6
[M+CH3COO]-	277.129271	183.3
[M+Na-2H]-	239.090086	152.0
[M]+	218.11487142	154.0
[M]-	218.11596858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe