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

literature stripe

Patent stripe

patents stripe