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]+ 224.03760 144.2
[M+Na]+ 246.01954 155.4
[M-H]- 222.02304 147.4
[M+NH4]+ 241.06414 164.4
[M+K]+ 261.99348 151.6
[M+H-H2O]+ 206.02758 138.9
[M+HCOO]- 268.02852 162.7
[M+CH3COO]- 282.04417 182.9
[M+Na-2H]- 244.00499 147.6
[M]+ 223.02977 149.7
[M]- 223.03087 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.