CID 1788571

52420-78-7

Structural Information

Molecular Formula

C₁₇H₂₀N₄S₂

SMILES

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

InChI

InChI=1S/C17H20N4S2/c22-16(20-14-8-3-1-4-9-14)18-12-7-13-19-17(23)21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,20,22)(H2,19,21,23)

InChIKey

QKXXHJDAEXMAFC-UHFFFAOYSA-N

Compound name

1-phenyl-3-[3-(phenylcarbamothioylamino)propyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 344.11295 Da
Monoisotopic Mass: 2.3
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]+	345.12023	173.9
[M+Na]+	367.10217	182.0
[M+NH4]+	362.14677	181.6
[M+K]+	383.07611	171.4
[M-H]-	343.10567	179.9
[M+Na-2H]-	365.08762	181.9
[M]+	344.11240	177.3
[M]-	344.11350	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe