CID 79309

5352-88-5

Structural Information

Molecular Formula

C₈H₉ClN₂O

SMILES

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

InChI

InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)

InChIKey

XOXCBXRQHPLFNA-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 101
Patents: 184.04034 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]+	185.047616	136.9
[M+Na]+	207.029558	144.9
[M-H]-	183.033064	140.9
[M+NH4]+	202.074163	157.3
[M+K]+	223.003498	141.5
[M+H-H2O]+	167.037600	131.9
[M+HCOO]-	229.038541	158.8
[M+CH3COO]-	243.054191	183.6
[M+Na-2H]-	205.015006	143.7
[M]+	184.03979142	137.3
[M]-	184.04088858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe