CID 21795170

111249-24-2

Structural Information

Molecular Formula
C9H9NO4S
SMILES
C1C2=CC=CC=C2N(S1(=O)=O)CC(=O)O
InChI
InChI=1S/C9H9NO4S/c11-9(12)5-10-8-4-2-1-3-7(8)6-15(10,13)14/h1-4H,5-6H2,(H,11,12)
InChIKey
MDXWAJLUKDFSHU-UHFFFAOYSA-N
Compound name
2-(2,2-dioxo-3H-2,1-benzothiazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 143.9
[M+Na]+ 250.01444 154.3
[M-H]- 226.01794 146.5
[M+NH4]+ 245.05904 165.5
[M+K]+ 265.98838 151.3
[M+H-H2O]+ 210.02248 139.5
[M+HCOO]- 272.02342 160.1
[M+CH3COO]- 286.03907 181.5
[M+Na-2H]- 247.99989 147.7
[M]+ 227.02467 147.4
[M]- 227.02577 147.4
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.