CID 20767639

1-isothiazol-4-yl-ethanone

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CSN=C1

InChI

InChI=1S/C5H5NOS/c1-4(7)5-2-6-8-3-5/h2-3H,1H3

InChIKey

AHFVHNRSWSMVKW-UHFFFAOYSA-N

Compound name

1-(1,2-thiazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 127.009186 Da
Monoisotopic Mass: 0.7
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]+	128.01646	124.0
[M+Na]+	149.99840	135.1
[M+NH4]+	145.04301	133.1
[M+K]+	165.97234	129.6
[M-H]-	126.00191	125.0
[M+Na-2H]-	147.98385	129.3
[M]+	127.00864	126.2
[M]-	127.00973	126.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe