CID 2063586

83747-21-1

Structural Information

Molecular Formula
C10H9NO5S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCC(=O)O
InChI
InChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)
InChIKey
GZWYJHUJOLOMKY-UHFFFAOYSA-N
Compound name
3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.02014 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02742 153.8
[M+Na]+ 278.00936 163.6
[M+NH4]+ 273.05396 161.1
[M+K]+ 293.98330 157.7
[M-H]- 254.01286 152.2
[M+Na-2H]- 275.99481 157.0
[M]+ 255.01959 155.0
[M]- 255.02069 155.0
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

No patent data available for this compound.