CID 173964

Chlobenthiazone

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC=C2Cl)SC1=O

InChI

InChI=1S/C8H6ClNOS/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3

InChIKey

QCPASDYEQAVIJF-UHFFFAOYSA-N

Compound name

4-chloro-3-methyl-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5505
Patents: 198.98586 Da
Monoisotopic Mass: 2.5
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]+	199.99314	136.5
[M+Na]+	221.97508	152.3
[M+NH4]+	217.01968	146.8
[M+K]+	237.94902	144.1
[M-H]-	197.97858	139.2
[M+Na-2H]-	219.96053	143.3
[M]+	198.98531	140.4
[M]-	198.98641	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe