CID 462934

89139-50-4

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

1
Annotation Hits: 1
References: 1
Patents: 237.04596 Da
Monoisotopic Mass: 1.3
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	150.1
[M+Na]+	260.03518	162.2
[M+NH4]+	255.07978	157.8
[M+K]+	276.00912	156.2
[M-H]-	236.03868	150.6
[M+Na-2H]-	258.02063	154.4
[M]+	237.04541	152.3
[M]-	237.04651	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe