CID 53308477

850637-12-6

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CCOC(=O)C1(CCOCC1)C(=O)C

InChI

InChI=1S/C10H16O4/c1-3-14-9(12)10(8(2)11)4-6-13-7-5-10/h3-7H2,1-2H3

InChIKey

WKEOGIBWOMTOOE-UHFFFAOYSA-N

Compound name

ethyl 4-acetyloxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.10486 Da
Monoisotopic Mass: 0.5
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]+	201.11214	143.3
[M+Na]+	223.09408	148.2
[M-H]-	199.09758	146.8
[M+NH4]+	218.13868	162.7
[M+K]+	239.06802	149.8
[M+H-H2O]+	183.10212	138.4
[M+HCOO]-	245.10306	161.6
[M+CH3COO]-	259.11871	182.5
[M+Na-2H]-	221.07953	148.0
[M]+	200.10431	143.4
[M]-	200.10541	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe