CID 785710

83782-82-5

Structural Information

Molecular Formula

C₁₃H₁₀N₂S₂

SMILES

C1=CC=C2C(=C1)N=C(S2)SCC3=CC=CC=N3

InChI

InChI=1S/C13H10N2S2/c1-2-7-12-11(6-1)15-13(17-12)16-9-10-5-3-4-8-14-10/h1-8H,9H2

InChIKey

XICJEXBRMRRJTC-UHFFFAOYSA-N

Compound name

2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 258.02853 Da
Monoisotopic Mass: 3.6
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]+	259.03581	151.0
[M+Na]+	281.01775	163.4
[M-H]-	257.02125	156.9
[M+NH4]+	276.06235	169.5
[M+K]+	296.99169	156.9
[M+H-H2O]+	241.02579	144.5
[M+HCOO]-	303.02673	165.4
[M+CH3COO]-	317.04238	164.2
[M+Na-2H]-	279.00320	155.1
[M]+	258.02798	155.9
[M]-	258.02908	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe