CID 59069105

1-(isothiazol-3-yl)ethanone

Structural Information

Molecular Formula
C5H5NOS
SMILES
CC(=O)C1=NSC=C1
InChI
InChI=1S/C5H5NOS/c1-4(7)5-2-3-8-6-5/h2-3H,1H3
InChIKey
UVLNTEYLVSFUIH-UHFFFAOYSA-N
Compound name
1-(1,2-thiazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

127.009186 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe