CID 94494

4-chloro-2(3h)-benzothiazolone

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

85
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 130.6
[M+Na]+ 207.95943 144.3
[M-H]- 183.96293 134.2
[M+NH4]+ 203.00403 153.6
[M+K]+ 223.93337 138.6
[M+H-H2O]+ 167.96747 126.8
[M+HCOO]- 229.96841 145.9
[M+CH3COO]- 243.98406 145.7
[M+Na-2H]- 205.94488 135.9
[M]+ 184.96966 135.3
[M]- 184.97076 135.3
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