CID 3060889

C 5325

Structural Information

Molecular Formula

C₂₂H₂₈ClN₃O

SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)N(CCN2CCCCC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H28ClN3O/c1-18-9-8-12-20(23)21(18)24-22(27)26(17-19-10-4-2-5-11-19)16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-17H2,1H3,(H,24,27)

InChIKey

QIZFFMZXUIGOJE-UHFFFAOYSA-N

Compound name

1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 385.19208 Da
Monoisotopic Mass: 4.5
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]+	386.199356	194.9
[M+Na]+	408.181298	197.3
[M-H]-	384.184804	202.5
[M+NH4]+	403.225903	205.2
[M+K]+	424.155238	191.4
[M+H-H2O]+	368.189340	184.2
[M+HCOO]-	430.190281	209.6
[M+CH3COO]-	444.205931	225.2
[M+Na-2H]-	406.166746	195.3
[M]+	385.19153142	193.3
[M]-	385.19262858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe