CID 641309

58686-68-3

Structural Information

Molecular Formula

C₁₁H₉ClO₂

SMILES

CCOC(=O)C#CC1=CC(=CC=C1)Cl

InChI

InChI=1S/C11H9ClO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2H2,1H3

InChIKey

OYXZPRMCXGEXCK-UHFFFAOYSA-N

Compound name

ethyl 3-(3-chlorophenyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 208.02911 Da
Monoisotopic Mass: 3.4
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]+	209.03639	143.1
[M+Na]+	231.01833	154.6
[M-H]-	207.02183	145.5
[M+NH4]+	226.06293	161.1
[M+K]+	246.99227	149.0
[M+H-H2O]+	191.02637	132.5
[M+HCOO]-	253.02731	157.1
[M+CH3COO]-	267.04296	190.6
[M+Na-2H]-	229.00378	147.1
[M]+	208.02856	141.1
[M]-	208.02966	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe