CID 45077648

2-cyano-6-chlorobenzothiazole

Structural Information

Molecular Formula

C₈H₃ClN₂S

SMILES

C1=CC2=C(C=C1Cl)SC(=N2)C#N

InChI

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

InChIKey

RUMVSECOWZNUAR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
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