CID 572221

13143-12-9

Structural Information

Molecular Formula

C₁₁H₁₆N₂O

SMILES

CCCNC(=O)NC1=CC=CC=C1C

InChI

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

InChIKey

IDSHTOGPLSRKLF-UHFFFAOYSA-N

Compound name

1-(2-methylphenyl)-3-propylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 192.12627 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]+	193.13355	143.9
[M+Na]+	215.11549	149.8
[M-H]-	191.11899	147.5
[M+NH4]+	210.16009	163.0
[M+K]+	231.08943	147.7
[M+H-H2O]+	175.12353	137.3
[M+HCOO]-	237.12447	169.3
[M+CH3COO]-	251.14012	188.9
[M+Na-2H]-	213.10094	149.6
[M]+	192.12572	143.3
[M]-	192.12682	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe