CID 55253110

2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-one

Structural Information

Molecular Formula
C7H6ClNOS
SMILES
C1CC2=C(CC1=O)SC(=N2)Cl
InChI
InChI=1S/C7H6ClNOS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3H2
InChIKey
PTCYHAOCEIQYQM-UHFFFAOYSA-N
Compound name
2-chloro-5,7-dihydro-4H-1,3-benzothiazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

186.98586 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.993136 134.6
[M+Na]+ 209.975078 145.5
[M-H]- 185.978584 138.4
[M+NH4]+ 205.019683 157.8
[M+K]+ 225.949018 141.5
[M+H-H2O]+ 169.983120 130.3
[M+HCOO]- 231.984061 147.0
[M+CH3COO]- 245.999711 148.6
[M+Na-2H]- 207.960526 137.4
[M]+ 186.98531142 136.8
[M]- 186.98640858 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe