CID 12437397

5-(3-chlorophenyl)-2h-1,3,4-oxathiazol-2-one

Structural Information

Molecular Formula
C8H4ClNO2S
SMILES
C1=CC(=CC(=C1)Cl)C2=NSC(=O)O2
InChI
InChI=1S/C8H4ClNO2S/c9-6-3-1-2-5(4-6)7-10-13-8(11)12-7/h1-4H
InChIKey
IBNXWVDYILLAKN-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)-1,3,4-oxathiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

212.96513 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.97241 138.4
[M+Na]+ 235.95435 151.0
[M-H]- 211.95785 146.0
[M+NH4]+ 230.99895 158.2
[M+K]+ 251.92829 147.7
[M+H-H2O]+ 195.96239 133.2
[M+HCOO]- 257.96333 154.4
[M+CH3COO]- 271.97898 153.5
[M+Na-2H]- 233.93980 142.5
[M]+ 212.96458 144.3
[M]- 212.96568 144.3
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