CID 54333256

Schembl10446921

Structural Information

Molecular Formula
C9H9NO4S
SMILES
C1C2=CC=CC=C2S(=O)(=O)N1CC(=O)O
InChI
InChI=1S/C9H9NO4S/c11-9(12)6-10-5-7-3-1-2-4-8(7)15(10,13)14/h1-4H,5-6H2,(H,11,12)
InChIKey
SZUYSFVBIDNSAP-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.02522 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.03250 146.7
[M+Na]+ 250.01444 156.9
[M+NH4]+ 245.05904 155.1
[M+K]+ 265.98838 150.5
[M-H]- 226.01794 145.9
[M+Na-2H]- 247.99989 150.9
[M]+ 227.02467 148.2
[M]- 227.02577 148.2
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

patents stripe