CID 200490

N-octylurea

Structural Information

Molecular Formula

C₉H₂₀N₂O

SMILES

CCCCCCCCNC(=O)N

InChI

InChI=1S/C9H20N2O/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)

InChIKey

UBBIDOUCHSVOFY-UHFFFAOYSA-N

Compound name

octylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1053
Patents: 172.15756 Da
Monoisotopic Mass: 2.4
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]+	173.164836	143.2
[M+Na]+	195.146778	147.6
[M-H]-	171.150284	142.4
[M+NH4]+	190.191383	162.8
[M+K]+	211.120718	146.4
[M+H-H2O]+	155.154820	137.3
[M+HCOO]-	217.155761	166.8
[M+CH3COO]-	231.171411	186.5
[M+Na-2H]-	193.132226	146.7
[M]+	172.15701142	142.9
[M]-	172.15810858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe