CID 54682338

Calcium ethyl acetoacetate

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CCOC(=O)/C=C(/C)\O

InChI

InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4-

InChIKey

ROBJRQHNPKJRFH-PLNGDYQASA-N

Compound name

ethyl (Z)-3-hydroxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 200
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	126.3
[M+Na]+	153.05221	133.4
[M-H]-	129.05571	125.4
[M+NH4]+	148.09681	147.7
[M+K]+	169.02615	133.4
[M+H-H2O]+	113.06025	122.1
[M+HCOO]-	175.06119	147.8
[M+CH3COO]-	189.07684	168.9
[M+Na-2H]-	151.03766	130.4
[M]+	130.06244	127.2
[M]-	130.06354	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe