CID 54333256

2-(1,1-dioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)acetic acid

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]+ 228.032496 143.9
[M+Na]+ 250.014438 154.3
[M-H]- 226.017944 146.5
[M+NH4]+ 245.059043 165.5
[M+K]+ 265.988378 151.3
[M+H-H2O]+ 210.022480 139.5
[M+HCOO]- 272.023421 160.1
[M+CH3COO]- 286.039071 181.5
[M+Na-2H]- 247.999886 147.7
[M]+ 227.02467142 147.4
[M]- 227.02576858 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

patents stripe