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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.