CID 13017476

2-(3-chlorophenyl)-2,3-dihydro-1,2-thiazol-3-one

Structural Information

Molecular Formula
C9H6ClNOS
SMILES
C1=CC(=CC(=C1)Cl)N2C(=O)C=CS2
InChI
InChI=1S/C9H6ClNOS/c10-7-2-1-3-8(6-7)11-9(12)4-5-13-11/h1-6H
InChIKey
PLGUAGAZYIMLFF-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

210.98586 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.99314 139.8
[M+Na]+ 233.97508 152.0
[M-H]- 209.97858 146.6
[M+NH4]+ 229.01968 161.0
[M+K]+ 249.94902 146.9
[M+H-H2O]+ 193.98312 134.3
[M+HCOO]- 255.98406 156.1
[M+CH3COO]- 269.99971 154.5
[M+Na-2H]- 231.96053 142.6
[M]+ 210.98531 144.2
[M]- 210.98641 144.2
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