CID 25741

Refchem:423592

Structural Information

Molecular Formula

C₈H₉ClN₂O

SMILES

CC1=C(C=C(C=C1)NC(=O)N)Cl

InChI

InChI=1S/C8H9ClN2O/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

InChIKey

GAFWRUXZGSUTHS-UHFFFAOYSA-N

Compound name

(3-chloro-4-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 163
Patents: 184.04034 Da
Monoisotopic Mass: 2.1
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]+	185.047616	137.1
[M+Na]+	207.029558	146.0
[M-H]-	183.033064	140.8
[M+NH4]+	202.074163	157.4
[M+K]+	223.003498	142.2
[M+H-H2O]+	167.037600	132.3
[M+HCOO]-	229.038541	158.3
[M+CH3COO]-	243.054191	184.9
[M+Na-2H]-	205.015006	142.1
[M]+	184.03979142	136.9
[M]-	184.04088858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe