CID 203816

Pseudourea, 2-(3-phenylpropyl)-2-thio-, hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₄N₂S

SMILES

C1=CC=C(C=C1)CCCSC(=N)N

InChI

InChI=1S/C10H14N2S/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12)

InChIKey

CHXSUCBTWYXSOC-UHFFFAOYSA-N

Compound name

3-phenylpropyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 194.08777 Da
Monoisotopic Mass: 2.5
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]+	195.09505	142.5
[M+Na]+	217.07699	152.4
[M+NH4]+	212.12159	151.3
[M+K]+	233.05093	143.9
[M-H]-	193.08049	145.9
[M+Na-2H]-	215.06244	148.6
[M]+	194.08722	145.1
[M]-	194.08832	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe