CID 591091

2-butyl-1,3-benzothiazole

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CCCCC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3

InChIKey

TUCSLJFYSQXGEV-UHFFFAOYSA-N

Compound name

2-butyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 191.07687 Da
Monoisotopic Mass: 4.3
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]+	192.08415	139.6
[M+Na]+	214.06609	153.7
[M+NH4]+	209.11069	150.1
[M+K]+	230.04003	145.0
[M-H]-	190.06959	142.8
[M+Na-2H]-	212.05154	146.7
[M]+	191.07632	143.2
[M]-	191.07742	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe