CID 10584889

110704-20-6

Structural Information

Molecular Formula

C₈H₅Cl₂NS

SMILES

C1=CC2=C(C(=C1)Cl)N=C(S2)CCl

InChI

InChI=1S/C8H5Cl2NS/c9-4-7-11-8-5(10)2-1-3-6(8)12-7/h1-3H,4H2

InChIKey

JPUJBRJTDSCBQS-UHFFFAOYSA-N

Compound name

4-chloro-2-(chloromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.95198 Da
Monoisotopic Mass: 3.4
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]+	217.959256	138.6
[M+Na]+	239.941198	152.3
[M-H]-	215.944704	142.6
[M+NH4]+	234.985803	161.4
[M+K]+	255.915138	146.3
[M+H-H2O]+	199.949240	134.8
[M+HCOO]-	261.950181	149.4
[M+CH3COO]-	275.965831	153.2
[M+Na-2H]-	237.926646	142.8
[M]+	216.95143142	145.5
[M]-	216.95252858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe