CID 19121

N-trichloromethylthiobenzothiazolone

Structural Information

Molecular Formula

C₈H₄Cl₃NOS₂

SMILES

C1=CC=C2C(=C1)N(C(=O)S2)SC(Cl)(Cl)Cl

InChI

InChI=1S/C8H4Cl3NOS2/c9-8(10,11)15-12-5-3-1-2-4-6(5)14-7(12)13/h1-4H

InChIKey

MKPFMPWXGYOEPF-UHFFFAOYSA-N

Compound name

3-(trichloromethylsulfanyl)-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 298.87997 Da
Monoisotopic Mass: 4.4
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]+	299.88725	157.6
[M+Na]+	321.86919	170.9
[M-H]-	297.87269	161.1
[M+NH4]+	316.91379	177.1
[M+K]+	337.84313	164.3
[M+H-H2O]+	281.87723	155.2
[M+HCOO]-	343.87817	156.7
[M+CH3COO]-	357.89382	169.7
[M+Na-2H]-	319.85464	159.3
[M]+	298.87942	164.8
[M]-	298.88052	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe