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

44
Patents

186.98586 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.99314 134.6
[M+Na]+ 209.97508 145.5
[M-H]- 185.97858 138.4
[M+NH4]+ 205.01968 157.8
[M+K]+ 225.94902 141.5
[M+H-H2O]+ 169.98312 130.3
[M+HCOO]- 231.98406 147.0
[M+CH3COO]- 245.99971 148.6
[M+Na-2H]- 207.96053 137.4
[M]+ 186.98531 136.8
[M]- 186.98641 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