CID 94494

39205-62-4

Structural Information

Molecular Formula
C7H4ClNOS
SMILES
C1=CC2=C(C(=C1)Cl)NC(=O)S2
InChI
InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKey
MBFOZAKOORJAMK-UHFFFAOYSA-N
Compound name
4-chloro-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

184.97021 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.97749 131.9
[M+Na]+ 207.95943 147.0
[M+NH4]+ 203.00403 142.0
[M+K]+ 223.93337 139.2
[M-H]- 183.96293 134.0
[M+Na-2H]- 205.94488 138.6
[M]+ 184.96966 135.5
[M]- 184.97076 135.5
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

No patent data available for this compound.