CID 734839

2,1-benzisothiazol-3(1h)-one

Structural Information

Molecular Formula
C7H5NOS
SMILES
C1=CC=C2C(=C1)C(=O)SN2
InChI
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H
InChIKey
DPBKQJOOSMJCFX-UHFFFAOYSA-N
Compound name
1H-2,1-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4209
Patents

151.00919 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.01647 125.6
[M+Na]+ 173.99841 139.5
[M+NH4]+ 169.04301 135.5
[M+K]+ 189.97235 132.4
[M-H]- 150.00191 127.7
[M+Na-2H]- 171.98386 132.5
[M]+ 151.00864 128.6
[M]- 151.00974 128.6
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