CID 2060895

3,4-dichlorothiobenzamide

Structural Information

Molecular Formula

C₇H₅Cl₂NS

SMILES

C1=CC(=C(C=C1C(=S)N)Cl)Cl

InChI

InChI=1S/C7H5Cl2NS/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)

InChIKey

FLRBZGVTWSWQNV-UHFFFAOYSA-N

Compound name

3,4-dichlorobenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 204.95198 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]+	205.95926	135.9
[M+Na]+	227.94120	146.1
[M-H]-	203.94470	139.4
[M+NH4]+	222.98580	156.5
[M+K]+	243.91514	139.9
[M+H-H2O]+	187.94924	132.8
[M+HCOO]-	249.95018	145.6
[M+CH3COO]-	263.96583	184.1
[M+Na-2H]-	225.92665	137.4
[M]+	204.95143	137.7
[M]-	204.95253	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe