CID 72560

13947-20-1

Structural Information

Molecular Formula
C8H7NO4S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CO
InChI
InChI=1S/C8H7NO4S/c10-5-9-8(11)6-3-1-2-4-7(6)14(9,12)13/h1-4,10H,5H2
InChIKey
PZWPTWZDBJUEMM-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

118
Patents

213.00958 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01686 138.4
[M+Na]+ 235.99880 150.5
[M-H]- 212.00230 141.6
[M+NH4]+ 231.04340 161.0
[M+K]+ 251.97274 147.2
[M+H-H2O]+ 196.00684 134.3
[M+HCOO]- 258.00778 156.0
[M+CH3COO]- 272.02343 178.8
[M+Na-2H]- 233.98425 143.2
[M]+ 213.00903 142.6
[M]- 213.01013 142.6
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.