CID 2757826

10218-95-8

Structural Information

Molecular Formula

C₈H₇Cl₂NS

SMILES

CN(C1=CC=C(C=C1)Cl)C(=S)Cl

InChI

InChI=1S/C8H7Cl2NS/c1-11(8(10)12)7-4-2-6(9)3-5-7/h2-5H,1H3

InChIKey

OPKGEGFTMBPCTO-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-N-methylcarbamothioyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.96762 Da
Monoisotopic Mass: 3.6
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]+	219.97490	140.1
[M+Na]+	241.95684	149.3
[M-H]-	217.96034	145.2
[M+NH4]+	237.00144	160.9
[M+K]+	257.93078	144.6
[M+H-H2O]+	201.96488	136.3
[M+HCOO]-	263.96582	150.7
[M+CH3COO]-	277.98147	189.4
[M+Na-2H]-	239.94229	142.2
[M]+	218.96707	144.2
[M]-	218.96817	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe