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: 134
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]+	194.977826	142.3
[M+Na]+	216.959768	157.9
[M-H]-	192.963274	146.5
[M+NH4]+	212.004373	163.3
[M+K]+	232.933708	151.5
[M+H-H2O]+	176.967810	131.0
[M+HCOO]-	238.968751	155.1
[M+CH3COO]-	252.984401	155.7
[M+Na-2H]-	214.945216	146.6
[M]+	193.97000142	142.8
[M]-	193.97109858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe