CID 2756651

24053-61-0

Structural Information

Molecular Formula

C₁₄H₁₂ClNS

SMILES

C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=S)Cl

InChI

InChI=1S/C14H12ClNS/c15-14(17)16(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

DKINTRVAPMEUTA-UHFFFAOYSA-N

Compound name

N-benzyl-N-phenylcarbamothioyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.0379 Da
Monoisotopic Mass: 4.4
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]+	262.04518	155.9
[M+Na]+	284.02712	163.1
[M-H]-	260.03062	163.8
[M+NH4]+	279.07172	174.0
[M+K]+	300.00106	157.6
[M+H-H2O]+	244.03516	149.2
[M+HCOO]-	306.03610	171.3
[M+CH3COO]-	320.05175	197.1
[M+Na-2H]-	282.01257	159.1
[M]+	261.03735	158.6
[M]-	261.03845	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe