CID 4962659

37012-79-6

Structural Information

Molecular Formula

C₁₁H₁₁NO₃S

SMILES

C1C(=O)N(C2=CC=CC=C2S1)CCC(=O)O

InChI

InChI=1S/C11H11NO3S/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)

InChIKey

HLKRXKOGJJRTKX-UHFFFAOYSA-N

Compound name

3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 237.04596 Da
Monoisotopic Mass: 1.1
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]+	238.05324	148.3
[M+Na]+	260.03518	155.7
[M-H]-	236.03868	149.8
[M+NH4]+	255.07978	165.5
[M+K]+	276.00912	152.0
[M+H-H2O]+	220.04322	142.1
[M+HCOO]-	282.04416	161.3
[M+CH3COO]-	296.05981	187.0
[M+Na-2H]-	258.02063	151.2
[M]+	237.04541	149.0
[M]-	237.04651	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe