CID 6438321

Ethyl 4-chloro-3-ethoxy-2-butenoate

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

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

InChI

InChI=1S/C8H13ClO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3/b7-5+

InChIKey

ZKGUZFGSTHDYQQ-FNORWQNLSA-N

Compound name

ethyl (E)-4-chloro-3-ethoxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 192.05533 Da
Monoisotopic Mass: 1.5
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]+	193.06261	139.5
[M+Na]+	215.04455	147.1
[M-H]-	191.04805	139.7
[M+NH4]+	210.08915	160.1
[M+K]+	231.01849	145.2
[M+H-H2O]+	175.05259	135.8
[M+HCOO]-	237.05353	157.5
[M+CH3COO]-	251.06918	181.5
[M+Na-2H]-	213.03000	142.9
[M]+	192.05478	145.0
[M]-	192.05588	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe