CID 853782

(4-ethylphenyl)urea

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

CCC1=CC=C(C=C1)NC(=O)N

InChI

InChI=1S/C9H12N2O/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)

InChIKey

PCKCTBMQZSHNNS-UHFFFAOYSA-N

Compound name

(4-ethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 164.09496 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]+	165.102236	134.9
[M+Na]+	187.084178	141.6
[M-H]-	163.087684	138.3
[M+NH4]+	182.128783	154.8
[M+K]+	203.058118	139.6
[M+H-H2O]+	147.092220	128.7
[M+HCOO]-	209.093161	160.3
[M+CH3COO]-	223.108811	182.9
[M+Na-2H]-	185.069626	140.6
[M]+	164.09441142	132.6
[M]-	164.09550858	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe