CID 19113

3567-62-2

Structural Information

Molecular Formula

C₈H₈Cl₂N₂O

SMILES

CNC(=O)NC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)

InChIKey

IDQHRQQSSQDLTR-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8
References: 104
Patents: 218.00137 Da
Monoisotopic Mass: 2.9
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]+	219.00865	143.4
[M+Na]+	240.99059	152.7
[M-H]-	216.99409	146.9
[M+NH4]+	236.03519	163.0
[M+K]+	256.96453	147.8
[M+H-H2O]+	200.99863	139.5
[M+HCOO]-	262.99957	160.1
[M+CH3COO]-	277.01522	189.5
[M+Na-2H]-	238.97604	148.6
[M]+	218.00082	145.3
[M]-	218.00192	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe