CID 212818

25017-27-0

Structural Information

Molecular Formula

C₁₀H₁₄N₂O

SMILES

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

InChI

InChI=1S/C10H14N2O/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

YDORGPSKSSWFBX-UHFFFAOYSA-N

Compound name

3-phenylpropylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 120
Patents: 178.11061 Da
Monoisotopic Mass: 1.3
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]+	179.117886	139.4
[M+Na]+	201.099828	144.8
[M-H]-	177.103334	142.2
[M+NH4]+	196.144433	158.5
[M+K]+	217.073768	142.5
[M+H-H2O]+	161.107870	132.8
[M+HCOO]-	223.108811	164.5
[M+CH3COO]-	237.124461	184.8
[M+Na-2H]-	199.085276	145.4
[M]+	178.11006142	137.2
[M]-	178.11115858	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe