CID 218525

Urea, 1-(4-heptyl)-3-methyl-

Structural Information

Molecular Formula

C₉H₂₀N₂O

SMILES

CCCC(CCC)NC(=O)NC

InChI

InChI=1S/C9H20N2O/c1-4-6-8(7-5-2)11-9(12)10-3/h8H,4-7H2,1-3H3,(H2,10,11,12)

InChIKey

GPPQBUWPSSTQRJ-UHFFFAOYSA-N

Compound name

1-heptan-4-yl-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 172.15756 Da
Monoisotopic Mass: 1.9
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]+	173.16484	144.2
[M+Na]+	195.14678	148.3
[M-H]-	171.15028	144.0
[M+NH4]+	190.19138	164.0
[M+K]+	211.12072	148.1
[M+H-H2O]+	155.15482	138.3
[M+HCOO]-	217.15576	167.4
[M+CH3COO]-	231.17141	187.4
[M+Na-2H]-	193.13223	147.3
[M]+	172.15701	144.1
[M]-	172.15811	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe