CID 5355184

(e)-2-acetyl-3-ethoxy-but-2-enoic acid ethyl ester

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CCO/C(=C(\C(=O)C)/C(=O)OCC)/C

InChI

InChI=1S/C10H16O4/c1-5-13-8(4)9(7(3)11)10(12)14-6-2/h5-6H2,1-4H3/b9-8+

InChIKey

HRRZQHSALUPAON-CMDGGOBGSA-N

Compound name

ethyl (E)-2-acetyl-3-ethoxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 200.10486 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]+	201.11214	145.8
[M+Na]+	223.09408	153.4
[M+NH4]+	218.13868	150.9
[M+K]+	239.06802	150.7
[M-H]-	199.09758	142.5
[M+Na-2H]-	221.07953	146.2
[M]+	200.10431	145.4
[M]-	200.10541	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe