CID 80658

6343-81-3

Structural Information

Molecular Formula
C9H9NO4S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCO
InChI
InChI=1S/C9H9NO4S/c11-6-5-10-9(12)7-3-1-2-4-8(7)15(10,13)14/h1-4,11H,5-6H2
InChIKey
CJWAPCSQEWUZAE-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

227.02522 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 142.8
[M+Na]+ 250.014438 154.5
[M-H]- 226.017944 145.8
[M+NH4]+ 245.059043 164.8
[M+K]+ 265.988378 150.9
[M+H-H2O]+ 210.022480 138.6
[M+HCOO]- 272.023421 160.1
[M+CH3COO]- 286.039071 181.8
[M+Na-2H]- 247.999886 147.1
[M]+ 227.02467142 147.3
[M]- 227.02576858 147.3
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