CID 2824621

Ir415

Structural Information

Molecular Formula

C₁₃H₁₄F₂N₄S

SMILES

C1=CC(=C(C=C1F)F)NC(=S)NCCCN2C=CN=C2

InChI

InChI=1S/C13H14F2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)

InChIKey

KRSBPLFMLHNMPU-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 296.09073 Da
Monoisotopic Mass: 1.8
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]+	297.098006	162.4
[M+Na]+	319.079948	170.3
[M-H]-	295.083454	164.3
[M+NH4]+	314.124553	177.1
[M+K]+	335.053888	164.4
[M+H-H2O]+	279.087990	152.0
[M+HCOO]-	341.088931	179.4
[M+CH3COO]-	355.104581	204.0
[M+Na-2H]-	317.065396	163.0
[M]+	296.09018142	161.2
[M]-	296.09127858	161.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.