CID 14344959

101871-81-2

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

C#CCNC(=O)NC1=CC=CC=C1

InChI

InChI=1S/C10H10N2O/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,3-7H,8H2,(H2,11,12,13)

InChIKey

LPMOFOYPMBQANL-UHFFFAOYSA-N

Compound name

1-phenyl-3-prop-2-ynylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 174.07932 Da
Monoisotopic Mass: 1.0
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]+	175.08660	142.2
[M+Na]+	197.06854	150.3
[M-H]-	173.07204	143.9
[M+NH4]+	192.11314	159.3
[M+K]+	213.04248	146.6
[M+H-H2O]+	157.07658	129.7
[M+HCOO]-	219.07752	161.7
[M+CH3COO]-	233.09317	191.0
[M+Na-2H]-	195.05399	147.6
[M]+	174.07877	134.8
[M]-	174.07987	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe