CID 2760407

1-(3-phenylpropyl)-2-thiourea

Structural Information

Molecular Formula

C₁₀H₁₄N₂S

SMILES

C1=CC=C(C=C1)CCCNC(=S)N

InChI

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

InChIKey

AGWZOAHAJCELJQ-UHFFFAOYSA-N

Compound name

3-phenylpropylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 33
Patents: 194.08777 Da
Monoisotopic Mass: 1.9
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]+	195.095046	142.0
[M+Na]+	217.076988	147.5
[M-H]-	193.080494	144.7
[M+NH4]+	212.121593	161.0
[M+K]+	233.050928	143.5
[M+H-H2O]+	177.085030	135.3
[M+HCOO]-	239.085971	161.3
[M+CH3COO]-	253.101621	186.5
[M+Na-2H]-	215.062436	144.9
[M]+	194.08722142	140.4
[M]-	194.08831858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe