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

literature stripe

Patent stripe

patents stripe