CID 30250

20782-57-4

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂

SMILES

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

InChI

InChI=1S/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13)

InChIKey

YWHRNWZTCCNWSH-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-methoxyphenyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 214.0509 Da
Monoisotopic Mass: 1.8
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]+	215.05818	144.1
[M+Na]+	237.04012	152.5
[M-H]-	213.04362	148.3
[M+NH4]+	232.08472	163.5
[M+K]+	253.01406	149.5
[M+H-H2O]+	197.04816	138.9
[M+HCOO]-	259.04910	165.9
[M+CH3COO]-	273.06475	190.0
[M+Na-2H]-	235.02557	149.7
[M]+	214.05035	146.7
[M]-	214.05145	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe