CID 5093299

57294-96-9

Structural Information

Molecular Formula

C₁₄H₁₃ClN₂S

SMILES

C1=CC=C(C=C1)NC(=S)NCC2=CC(=CC=C2)Cl

InChI

InChI=1S/C14H13ClN2S/c15-12-6-4-5-11(9-12)10-16-14(18)17-13-7-2-1-3-8-13/h1-9H,10H2,(H2,16,17,18)

InChIKey

CYGSXYUOPPKHAE-UHFFFAOYSA-N

Compound name

1-[(3-chlorophenyl)methyl]-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 276.0488 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]+	277.056076	159.6
[M+Na]+	299.038018	166.7
[M-H]-	275.041524	166.2
[M+NH4]+	294.082623	176.5
[M+K]+	315.011958	159.7
[M+H-H2O]+	259.046060	153.0
[M+HCOO]-	321.047001	175.5
[M+CH3COO]-	335.062651	199.0
[M+Na-2H]-	297.023466	163.4
[M]+	276.04825142	160.6
[M]-	276.04934858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe