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]+	175.086596	142.2
[M+Na]+	197.068538	150.3
[M-H]-	173.072044	143.9
[M+NH4]+	192.113143	159.3
[M+K]+	213.042478	146.6
[M+H-H2O]+	157.076580	129.7
[M+HCOO]-	219.077521	161.7
[M+CH3COO]-	233.093171	191.0
[M+Na-2H]-	195.053986	147.6
[M]+	174.07877142	134.8
[M]-	174.07986858	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe