CID 53435798

Schembl692306

Structural Information

Molecular Formula

C₉H₁₂N₄O₃

SMILES

C1=CC(=CC=C1N(CCN)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C9H12N4O3/c10-5-6-12(9(11)14)7-1-3-8(4-2-7)13(15)16/h1-4H,5-6,10H2,(H2,11,14)

InChIKey

MCKVSHDYUAVENI-UHFFFAOYSA-N

Compound name

1-(2-aminoethyl)-1-(4-nitrophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 486
Patents: 224.09094 Da
Monoisotopic Mass: -0.4
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]+	225.098216	144.7
[M+Na]+	247.080158	149.2
[M-H]-	223.083664	148.7
[M+NH4]+	242.124763	160.9
[M+K]+	263.054098	144.7
[M+H-H2O]+	207.088200	141.8
[M+HCOO]-	269.089141	172.0
[M+CH3COO]-	283.104791	191.6
[M+Na-2H]-	245.065606	150.2
[M]+	224.09039142	140.6
[M]-	224.09148858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe