CID 30031570

89139-48-0

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.03760	145.7
[M+Na]+	246.01954	158.0
[M+NH4]+	241.06414	153.5
[M+K]+	261.99348	152.2
[M-H]-	222.02304	146.2
[M+Na-2H]-	244.00499	150.3
[M]+	223.02977	147.9
[M]-	223.03087	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.