CID 3399609

23656-32-8

Structural Information

Molecular Formula

C₁₁H₈Cl₂N₄O

SMILES

C1=CN=C(N=C1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C11H8Cl2N4O/c12-8-3-2-7(6-9(8)13)16-11(18)17-10-14-4-1-5-15-10/h1-6H,(H2,14,15,16,17,18)

InChIKey

OSSICTUDXQZNKN-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-3-pyrimidin-2-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.0075 Da
Monoisotopic Mass: 3.1
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]+	283.01478	157.7
[M+Na]+	304.99672	166.9
[M-H]-	281.00022	161.3
[M+NH4]+	300.04132	171.5
[M+K]+	320.97066	160.7
[M+H-H2O]+	265.00476	149.8
[M+HCOO]-	327.00570	172.1
[M+CH3COO]-	341.02135	199.4
[M+Na-2H]-	302.98217	164.4
[M]+	282.00695	159.4
[M]-	282.00805	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.