CID 853455

13142-47-7

Structural Information

Molecular Formula

C₁₂H₉Cl₂N₃O

SMILES

C1=CC(=C(C=C1NC(=O)NC2=CC=NC=C2)Cl)Cl

InChI

InChI=1S/C12H9Cl2N3O/c13-10-2-1-9(7-11(10)14)17-12(18)16-8-3-5-15-6-4-8/h1-7H,(H2,15,16,17,18)

InChIKey

QYRXFPKGJAFCBW-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-3-pyridin-4-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 281.01227 Da
Monoisotopic Mass: 3.6
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]+	282.01955	158.7
[M+Na]+	304.00149	167.5
[M-H]-	280.00499	163.5
[M+NH4]+	299.04609	174.0
[M+K]+	319.97543	161.2
[M+H-H2O]+	264.00953	151.8
[M+HCOO]-	326.01047	174.2
[M+CH3COO]-	340.02612	199.7
[M+Na-2H]-	301.98694	164.7
[M]+	281.01172	160.4
[M]-	281.01282	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe