CID 146035702

2-hydroxy-desmethyldiuron

Structural Information

Molecular Formula

C₈H₈Cl₂N₂O₂

SMILES

CNC(=O)NC1=CC(=C(C=C1O)Cl)Cl

InChI

InChI=1S/C8H8Cl2N2O2/c1-11-8(14)12-6-2-4(9)5(10)3-7(6)13/h2-3,13H,1H3,(H2,11,12,14)

InChIKey

NLSKHNVDTGTLHE-UHFFFAOYSA-N

Compound name

1-(4,5-dichloro-2-hydroxyphenyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.99628 Da
Monoisotopic Mass: 1.8
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]+	235.003556	145.9
[M+Na]+	256.985498	155.5
[M-H]-	232.989004	148.4
[M+NH4]+	252.030103	164.4
[M+K]+	272.959438	150.4
[M+H-H2O]+	216.993540	142.3
[M+HCOO]-	278.994481	161.4
[M+CH3COO]-	293.010131	190.4
[M+Na-2H]-	254.970946	149.9
[M]+	233.99573142	147.7
[M]-	233.99682858	147.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.