CID 853658

14176-30-8

Structural Information

Molecular Formula

C₁₃H₁₀Cl₂N₂S

SMILES

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

InChI

InChI=1S/C13H10Cl2N2S/c14-9-6-7-11(15)12(8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18)

InChIKey

TWOSLMVCMRLBKT-UHFFFAOYSA-N

Compound name

1-(2,5-dichlorophenyl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 295.99417 Da
Monoisotopic Mass: 5.3
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]+	297.00145	161.5
[M+Na]+	318.98339	170.1
[M-H]-	294.98689	167.8
[M+NH4]+	314.02799	178.2
[M+K]+	334.95733	162.3
[M+H-H2O]+	278.99143	156.2
[M+HCOO]-	340.99237	172.6
[M+CH3COO]-	355.00802	172.9
[M+Na-2H]-	316.96884	164.2
[M]+	295.99362	163.8
[M]-	295.99472	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe