CID 5147890

1-allyl-3-phenylurea

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

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

InChI

InChI=1S/C10H12N2O/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,11,12,13)

InChIKey

MLSKUXJIZZNRSU-UHFFFAOYSA-N

Compound name

1-phenyl-3-prop-2-enylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 176.09496 Da
Monoisotopic Mass: 1.6
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]+	177.102236	138.1
[M+Na]+	199.084178	143.8
[M-H]-	175.087684	141.5
[M+NH4]+	194.128783	157.5
[M+K]+	215.058118	141.3
[M+H-H2O]+	159.092220	131.6
[M+HCOO]-	221.093161	164.0
[M+CH3COO]-	235.108811	183.8
[M+Na-2H]-	197.069626	145.1
[M]+	176.09441142	136.1
[M]-	176.09550858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe