CID 11051597

(3e)-4-chlorobut-3-en-2-one

Structural Information

Molecular Formula

SMILES

CC(=O)/C=C/Cl

InChI

InChI=1S/C4H5ClO/c1-4(6)2-3-5/h2-3H,1H3/b3-2+

InChIKey

HTPABEPAZTWGPP-NSCUHMNNSA-N

Compound name

(E)-4-chlorobut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 104.00289 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]+	105.01017	115.1
[M+Na]+	126.99211	124.4
[M-H]-	102.99561	115.8
[M+NH4]+	122.03671	139.2
[M+K]+	142.96605	122.3
[M+H-H2O]+	87.000150	112.4
[M+HCOO]-	149.00109	134.7
[M+CH3COO]-	163.01674	165.4
[M+Na-2H]-	124.97756	121.8
[M]+	104.00234	116.7
[M]-	104.00344	116.7

Literature stripe

literature stripe

Patent stripe

patents stripe