CID 840362

N-(3-chlorophenyl)-n'-(2-pyrimidinyl)urea

Structural Information

Molecular Formula

C₁₁H₉ClN₄O

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=CC=N2

InChI

InChI=1S/C11H9ClN4O/c12-8-3-1-4-9(7-8)15-11(17)16-10-13-5-2-6-14-10/h1-7H,(H2,13,14,15,16,17)

InChIKey

LQRAHKARGZOZSN-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-pyrimidin-2-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 248.0465 Da
Monoisotopic Mass: 1.7
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]+	249.05378	152.1
[M+Na]+	271.03572	166.1
[M+NH4]+	266.08032	159.8
[M+K]+	287.00966	158.9
[M-H]-	247.03922	156.2
[M+Na-2H]-	269.02117	162.0
[M]+	248.04595	155.4
[M]-	248.04705	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe