CID 457526

N-(hydroxymethyl)-1,2-benzisothiazolin-3-one

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CO
InChI
InChI=1S/C8H7NO2S/c10-5-9-8(11)6-3-1-2-4-7(6)12-9/h1-4,10H,5H2
InChIKey
CUNHGCGTIAEQRA-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

181.01974 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 132.1
[M+Na]+ 204.00896 144.6
[M-H]- 180.01246 135.6
[M+NH4]+ 199.05356 154.3
[M+K]+ 219.98290 140.7
[M+H-H2O]+ 164.01700 127.2
[M+HCOO]- 226.01794 151.9
[M+CH3COO]- 240.03359 147.0
[M+Na-2H]- 201.99441 137.4
[M]+ 181.01919 136.8
[M]- 181.02029 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

No patent data available for this compound.