CID 275502

4,5-dichloro-2-methyl-benzothiazole

Structural Information

Molecular Formula

C₈H₅Cl₂NS

SMILES

CC1=NC2=C(S1)C=CC(=C2Cl)Cl

InChI

InChI=1S/C8H5Cl2NS/c1-4-11-8-6(12-4)3-2-5(9)7(8)10/h2-3H,1H3

InChIKey

KHDXWYMBFKGSHM-UHFFFAOYSA-N

Compound name

4,5-dichloro-2-methyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 216.95198 Da
Monoisotopic Mass: 4.0
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]+	217.959256	138.5
[M+Na]+	239.941198	152.9
[M-H]-	215.944704	142.8
[M+NH4]+	234.985803	161.5
[M+K]+	255.915138	146.9
[M+H-H2O]+	199.949240	134.9
[M+HCOO]-	261.950181	149.2
[M+CH3COO]-	275.965831	153.3
[M+Na-2H]-	237.926646	142.0
[M]+	216.95143142	145.7
[M]-	216.95252858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe