CID 21985859

80945-83-1

Structural Information

Molecular Formula

C₈H₃ClN₂S

SMILES

C1=CC2=C(C=C1C#N)SC(=N2)Cl

InChI

InChI=1S/C8H3ClN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H

InChIKey

DHBTVASVKVLZBJ-UHFFFAOYSA-N

Compound name

2-chloro-1,3-benzothiazole-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 193.97055 Da
Monoisotopic Mass: 3.3
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]+	194.97783	142.3
[M+Na]+	216.95977	157.9
[M-H]-	192.96327	146.5
[M+NH4]+	212.00437	163.3
[M+K]+	232.93371	151.5
[M+H-H2O]+	176.96781	131.0
[M+HCOO]-	238.96875	155.1
[M+CH3COO]-	252.98440	155.7
[M+Na-2H]-	214.94522	146.6
[M]+	193.97000	142.8
[M]-	193.97110	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe