CID 270950

1-propyl-3-(p-tolyl)urea

Structural Information

Molecular Formula

C₁₁H₁₆N₂O

SMILES

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

InChI

InChI=1S/C11H16N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,12,13,14)

InChIKey

DLYNPHRAQQRBRD-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-propylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 192.12627 Da
Monoisotopic Mass: 2.5
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]+	193.133546	143.9
[M+Na]+	215.115488	149.8
[M-H]-	191.118994	147.5
[M+NH4]+	210.160093	163.0
[M+K]+	231.089428	147.7
[M+H-H2O]+	175.123530	137.3
[M+HCOO]-	237.124471	169.3
[M+CH3COO]-	251.140121	188.9
[M+Na-2H]-	213.100936	149.6
[M]+	192.12572142	143.3
[M]-	192.12681858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe