CID 147017

4,5-dichloro-2-methyl-4-isothiazolin-3-one

Structural Information

Molecular Formula

C₄H₃Cl₂NOS

SMILES

CN1C(=O)C(=C(S1)Cl)Cl

InChI

InChI=1S/C4H3Cl2NOS/c1-7-4(8)2(5)3(6)9-7/h1H3

InChIKey

CVZDIUZSWUDGOP-UHFFFAOYSA-N

Compound name

4,5-dichloro-2-methyl-1,2-thiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 683
Patents: 182.93124 Da
Monoisotopic Mass: 1.7
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]+	183.93852	129.0
[M+Na]+	205.92046	142.5
[M-H]-	181.92396	132.5
[M+NH4]+	200.96506	152.0
[M+K]+	221.89440	137.9
[M+H-H2O]+	165.92850	125.8
[M+HCOO]-	227.92944	139.8
[M+CH3COO]-	241.94509	176.3
[M+Na-2H]-	203.90591	130.4
[M]+	182.93069	134.6
[M]-	182.93179	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe