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: 1820
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]+	229.227446	161.1
[M+Na]+	251.209388	163.8
[M-H]-	227.212894	159.5
[M+NH4]+	246.253993	178.4
[M+K]+	267.183328	161.6
[M+H-H2O]+	211.217430	154.4
[M+HCOO]-	273.218371	183.4
[M+CH3COO]-	287.234021	198.7
[M+Na-2H]-	249.194836	162.5
[M]+	228.21962142	162.4
[M]-	228.22071858	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe