CID 853759

7392-67-8

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂S

SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H11ClN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)

InChIKey

XYAKDKSYCSTBMN-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 262.03314 Da
Monoisotopic Mass: 2.8
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]+	263.04042	155.2
[M+Na]+	285.02236	162.8
[M-H]-	261.02586	162.0
[M+NH4]+	280.06696	172.7
[M+K]+	300.99630	156.0
[M+H-H2O]+	245.03040	148.9
[M+HCOO]-	307.03134	171.4
[M+CH3COO]-	321.04699	167.2
[M+Na-2H]-	283.00781	159.5
[M]+	262.03259	155.9
[M]-	262.03369	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe