CID 12681829

85850-48-2

Structural Information

Molecular Formula

C₉H₁₃N₃O

SMILES

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

InChI

InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)

InChIKey

YZKMURMKJCXVIE-UHFFFAOYSA-N

Compound name

1-(2-aminoethyl)-3-phenylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 179.10587 Da
Monoisotopic Mass: 0.3
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]+	180.11315	138.1
[M+Na]+	202.09509	143.0
[M-H]-	178.09859	141.0
[M+NH4]+	197.13969	156.7
[M+K]+	218.06903	141.1
[M+H-H2O]+	162.10313	131.1
[M+HCOO]-	224.10407	164.5
[M+CH3COO]-	238.11972	186.2
[M+Na-2H]-	200.08054	144.9
[M]+	179.10532	134.6
[M]-	179.10642	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe