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

literature stripe

Patent stripe

patents stripe