CID 21150578

Schembl2306385

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

CCCCOCCOC(=O)CCC(=O)O

InChI

InChI=1S/C10H18O5/c1-2-3-6-14-7-8-15-10(13)5-4-9(11)12/h2-8H2,1H3,(H,11,12)

InChIKey

WGQVJDOVXNWLKP-UHFFFAOYSA-N

Compound name

4-(2-butoxyethoxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 218.11542 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]+	219.122696	149.8
[M+Na]+	241.104638	155.0
[M-H]-	217.108144	148.0
[M+NH4]+	236.149243	167.4
[M+K]+	257.078578	154.9
[M+H-H2O]+	201.112680	144.3
[M+HCOO]-	263.113621	170.4
[M+CH3COO]-	277.129271	185.8
[M+Na-2H]-	239.090086	151.9
[M]+	218.11487142	155.2
[M]-	218.11596858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe