CID 12227964

Oxalsaurebutylester

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

CCCCOC(=O)C(=O)O

InChI

InChI=1S/C6H10O4/c1-2-3-4-10-6(9)5(7)8/h2-4H2,1H3,(H,7,8)

InChIKey

VJKHMZIJJRHRTE-UHFFFAOYSA-N

Compound name

2-butoxy-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 417
Patents: 146.0579 Da
Monoisotopic Mass: 1.3
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]+	147.06518	128.9
[M+Na]+	169.04712	136.0
[M-H]-	145.05062	128.0
[M+NH4]+	164.09172	149.7
[M+K]+	185.02106	136.5
[M+H-H2O]+	129.05516	124.5
[M+HCOO]-	191.05610	150.7
[M+CH3COO]-	205.07175	171.0
[M+Na-2H]-	167.03257	133.1
[M]+	146.05735	131.3
[M]-	146.05845	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe