CID 13511086

69577-10-2

Structural Information

Molecular Formula

C₁₃H₁₆N₂OS

SMILES

C1CCN(C1)CCN2C(=O)C3=CC=CC=C3S2

InChI

InChI=1S/C13H16N2OS/c16-13-11-5-1-2-6-12(11)17-15(13)10-9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-10H2

InChIKey

UOWPTFYGZGEOLW-UHFFFAOYSA-N

Compound name

2-(2-pyrrolidin-1-ylethyl)-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 248.09833 Da
Monoisotopic Mass: 2.0
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]+	249.105606	154.9
[M+Na]+	271.087548	165.4
[M-H]-	247.091054	160.9
[M+NH4]+	266.132153	175.3
[M+K]+	287.061488	161.2
[M+H-H2O]+	231.095590	148.3
[M+HCOO]-	293.096531	172.9
[M+CH3COO]-	307.112181	168.1
[M+Na-2H]-	269.072996	155.4
[M]+	248.09778142	158.1
[M]-	248.09887858	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe