CID 10534801

4-chlorobut-2-yn-1-yl acetate

Structural Information

Molecular Formula

SMILES

CC(=O)OCC#CCCl

InChI

InChI=1S/C6H7ClO2/c1-6(8)9-5-3-2-4-7/h4-5H2,1H3

InChIKey

HRWWMYRTNPCIQO-UHFFFAOYSA-N

Compound name

4-chlorobut-2-ynyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 146.01346 Da
Monoisotopic Mass: 0.8
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]+	147.02074	123.6
[M+Na]+	169.00268	134.8
[M+NH4]+	164.04728	128.2
[M+K]+	184.97662	126.4
[M-H]-	145.00618	115.2
[M+Na-2H]-	166.98813	125.3
[M]+	146.01291	122.1
[M]-	146.01401	122.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe