CID 30031570

3-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)propanoic acid

Structural Information

Molecular Formula
C10H9NO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CCC(=O)O
InChI
InChI=1S/C10H9NO3S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)15-11/h1-4H,5-6H2,(H,12,13)
InChIKey
SXQUSVVYDTZILU-UHFFFAOYSA-N
Compound name
3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.03032 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.037596 144.2
[M+Na]+ 246.019538 155.4
[M-H]- 222.023044 147.4
[M+NH4]+ 241.064143 164.4
[M+K]+ 261.993478 151.6
[M+H-H2O]+ 206.027580 138.9
[M+HCOO]- 268.028521 162.7
[M+CH3COO]- 282.044171 182.9
[M+Na-2H]- 244.004986 147.6
[M]+ 223.02977142 149.7
[M]- 223.03086858 149.7
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.