CID 18428406

1-[2-(1h-imidazol-5-yl)ethyl]-3-methylurea

Structural Information

Molecular Formula

C₇H₁₂N₄O

SMILES

CNC(=O)NCCC1=CN=CN1

InChI

InChI=1S/C7H12N4O/c1-8-7(12)10-3-2-6-4-9-5-11-6/h4-5H,2-3H2,1H3,(H,9,11)(H2,8,10,12)

InChIKey

XSPWSTNZQBVQAS-UHFFFAOYSA-N

Compound name

1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 168.1011 Da
Monoisotopic Mass: -0.6
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]+	169.10838	136.5
[M+Na]+	191.09032	144.3
[M+NH4]+	186.13492	142.6
[M+K]+	207.06426	142.0
[M-H]-	167.09382	136.1
[M+Na-2H]-	189.07577	140.7
[M]+	168.10055	136.9
[M]-	168.10165	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe