CID 75091

Dodecylurea

Structural Information

Molecular Formula

C₁₃H₂₈N₂O

SMILES

CCCCCCCCCCCCNC(=O)N

InChI

InChI=1S/C13H28N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13(14)16/h2-12H2,1H3,(H3,14,15,16)

InChIKey

WRNOAELBRPKVHC-UHFFFAOYSA-N

Compound name

dodecylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1783
Patents: 228.22017 Da
Monoisotopic Mass: 4.6
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]+	229.22745	161.1
[M+Na]+	251.20939	163.8
[M-H]-	227.21289	159.5
[M+NH4]+	246.25399	178.4
[M+K]+	267.18333	161.6
[M+H-H2O]+	211.21743	154.4
[M+HCOO]-	273.21837	183.4
[M+CH3COO]-	287.23402	198.7
[M+Na-2H]-	249.19484	162.5
[M]+	228.21962	162.4
[M]-	228.22072	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe