CID 829788

41387-91-1

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

C1=CC=C2C(=C1)N=C(S2)CCCC(=O)O

InChI

InChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)

InChIKey

DOTLYHUQAIHKEV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 46
Patents: 221.05106 Da
Monoisotopic Mass: 2.5
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]+	222.05834	146.5
[M+Na]+	244.04028	158.7
[M+NH4]+	239.08488	155.1
[M+K]+	260.01422	152.1
[M-H]-	220.04378	147.7
[M+Na-2H]-	242.02573	151.7
[M]+	221.05051	149.0
[M]-	221.05161	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe