CID 245422

31961-02-1

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

COCCOC(=O)CCC(=O)O

InChI

InChI=1S/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

CKCOHXVHUGFEHI-UHFFFAOYSA-N

Compound name

4-(2-methoxyethoxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 75
Patents: 176.06847 Da
Monoisotopic Mass: -0.6
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]+	177.07575	135.9
[M+Na]+	199.05769	142.3
[M-H]-	175.06119	134.6
[M+NH4]+	194.10229	155.2
[M+K]+	215.03163	143.0
[M+H-H2O]+	159.06573	130.9
[M+HCOO]-	221.06667	157.5
[M+CH3COO]-	235.08232	176.8
[M+Na-2H]-	197.04314	139.5
[M]+	176.06792	140.1
[M]-	176.06902	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe