CID 120092

28908-00-1

Structural Information

Molecular Formula

C₈H₆ClNS₂

SMILES

C1=CC=C2C(=C1)N=C(S2)SCCl

InChI

InChI=1S/C8H6ClNS2/c9-5-11-8-10-6-3-1-2-4-7(6)12-8/h1-4H,5H2

InChIKey

HBFOPLIDEZBACO-UHFFFAOYSA-N

Compound name

2-(chloromethylsulfanyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 214.96301 Da
Monoisotopic Mass: 3.0
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]+	215.97029	137.3
[M+Na]+	237.95223	150.3
[M-H]-	213.95573	141.7
[M+NH4]+	232.99683	159.9
[M+K]+	253.92617	144.6
[M+H-H2O]+	197.96027	133.3
[M+HCOO]-	259.96121	147.9
[M+CH3COO]-	273.97686	151.7
[M+Na-2H]-	235.93768	140.8
[M]+	214.96246	144.0
[M]-	214.96356	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe