CID 39357

Heptylurea

Structural Information

Molecular Formula

C₈H₁₈N₂O

SMILES

CCCCCCCNC(=O)N

InChI

InChI=1S/C8H18N2O/c1-2-3-4-5-6-7-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)

InChIKey

LDNJCDRFTFLQLF-UHFFFAOYSA-N

Compound name

heptylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 206
Patents: 158.1419 Da
Monoisotopic Mass: 2.0
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]+	159.149176	138.7
[M+Na]+	181.131118	143.5
[M-H]-	157.134624	138.0
[M+NH4]+	176.175723	158.8
[M+K]+	197.105058	142.6
[M+H-H2O]+	141.139160	132.9
[M+HCOO]-	203.140101	162.6
[M+CH3COO]-	217.155751	183.5
[M+Na-2H]-	179.116566	142.7
[M]+	158.14135142	138.0
[M]-	158.14244858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe