CID 4840410

1-(4-methylphenyl)-3-(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC1=CC=C(C=C1)NC(=O)NCC#C

InChI

InChI=1S/C11H12N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3,(H2,12,13,14)

InChIKey

OHSOAMYXSOABOR-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-prop-2-ynylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 188.09496 Da
Monoisotopic Mass: 1.4
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]+	189.10224	145.5
[M+Na]+	211.08418	156.1
[M+NH4]+	206.12878	149.7
[M+K]+	227.05812	146.8
[M-H]-	187.08768	140.0
[M+Na-2H]-	209.06963	148.6
[M]+	188.09441	144.4
[M]-	188.09551	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe