CID 200174

Nsc 35414

Structural Information

Molecular Formula

C₁₇H₂₀N₄S₂

SMILES

C1=CC=C(C=C1)N=C(N)SCCCSC(=NC2=CC=CC=C2)N

InChI

InChI=1S/C17H20N4S2/c18-16(20-14-8-3-1-4-9-14)22-12-7-13-23-17(19)21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,20)(H2,19,21)

InChIKey

OVMODHWJCFPYSE-UHFFFAOYSA-N

Compound name

3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-phenylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 344.11295 Da
Monoisotopic Mass: 4.0
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	174.6
[M+Na]+	367.10217	183.2
[M+NH4]+	362.14677	182.6
[M+K]+	383.07611	172.4
[M-H]-	343.10567	181.2
[M+Na-2H]-	365.08762	182.7
[M]+	344.11240	178.3
[M]-	344.11350	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe