CID 219374

7-chloro-2h-1,4-benzothiazin-3(4h)-one

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
C1C(=O)NC2=C(S1)C=C(C=C2)Cl
InChI
InChI=1S/C8H6ClNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKey
JNPOLSNJHCFNCG-UHFFFAOYSA-N
Compound name
7-chloro-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

44
Patents

198.98586 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.993136 134.6
[M+Na]+ 221.975078 144.4
[M-H]- 197.978584 136.6
[M+NH4]+ 217.019683 154.6
[M+K]+ 237.949018 138.9
[M+H-H2O]+ 181.983120 130.1
[M+HCOO]- 243.984061 144.4
[M+CH3COO]- 257.999711 147.3
[M+Na-2H]- 219.960526 139.4
[M]+ 198.98531142 134.5
[M]- 198.98640858 134.5
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