CID 80521

Butyl glyoxylate

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CCCCOC(=O)C=O

InChI

InChI=1S/C6H10O3/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3

InChIKey

NRYDRJHYTRBBEA-UHFFFAOYSA-N

Compound name

butyl 2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1423
Patents: 130.06299 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]+	131.07027	124.8
[M+Na]+	153.05221	132.5
[M-H]-	129.05571	125.3
[M+NH4]+	148.09681	147.0
[M+K]+	169.02615	133.0
[M+H-H2O]+	113.06025	120.4
[M+HCOO]-	175.06119	148.9
[M+CH3COO]-	189.07684	171.4
[M+Na-2H]-	151.03766	130.9
[M]+	130.06244	128.4
[M]-	130.06354	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe