CID 2063586

83747-21-1

Structural Information

Molecular Formula

C₁₀H₉NO₅S

SMILES

C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCC(=O)O

InChI

InChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)

InChIKey

GZWYJHUJOLOMKY-UHFFFAOYSA-N

Compound name

3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 255.02014 Da
Monoisotopic Mass: 0.1
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]+	256.02742	149.4
[M+Na]+	278.00936	160.2
[M-H]-	254.01286	152.2
[M+NH4]+	273.05396	169.9
[M+K]+	293.98330	157.0
[M+H-H2O]+	238.01740	145.1
[M+HCOO]-	300.01834	165.6
[M+CH3COO]-	314.03399	187.1
[M+Na-2H]-	275.99481	152.5
[M]+	255.01959	154.4
[M]-	255.02069	154.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.