CID 462934

4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid

Structural Information

Molecular Formula
C11H11NO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CCCC(=O)O
InChI
InChI=1S/C11H11NO3S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)16-12/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKey
XEAFJQMIKUQLNM-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

237.04596 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05324 148.8
[M+Na]+ 260.03518 159.5
[M-H]- 236.03868 151.8
[M+NH4]+ 255.07978 168.4
[M+K]+ 276.00912 155.5
[M+H-H2O]+ 220.04322 143.2
[M+HCOO]- 282.04416 166.9
[M+CH3COO]- 296.05981 185.9
[M+Na-2H]- 258.02063 151.7
[M]+ 237.04541 154.6
[M]- 237.04651 154.6
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.