CID 347363

1189869-04-2

Structural Information

Molecular Formula

C₁₀H₁₅N₃O

SMILES

C1=CC=C(C=C1)NC(=O)NCCCN

InChI

InChI=1S/C10H15N3O/c11-7-4-8-12-10(14)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2,(H2,12,13,14)

InChIKey

CBYQZENFYCTUIA-UHFFFAOYSA-N

Compound name

1-(3-aminopropyl)-3-phenylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 193.1215 Da
Monoisotopic Mass: 0.7
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]+	194.12878	142.6
[M+Na]+	216.11072	147.1
[M-H]-	192.11422	145.3
[M+NH4]+	211.15532	160.6
[M+K]+	232.08466	144.9
[M+H-H2O]+	176.11876	135.4
[M+HCOO]-	238.11970	168.7
[M+CH3COO]-	252.13535	189.3
[M+Na-2H]-	214.09617	148.8
[M]+	193.12095	139.5
[M]-	193.12205	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe