CID 3060923

C 5326

Structural Information

Molecular Formula

C₂₂H₂₈ClN₃O

SMILES

CC1=CC=C(C=C1)CN(CCN2CCCC2)C(=O)NC3=C(C=C(C=C3)Cl)C

InChI

InChI=1S/C22H28ClN3O/c1-17-5-7-19(8-6-17)16-26(14-13-25-11-3-4-12-25)22(27)24-21-10-9-20(23)15-18(21)2/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,27)

InChIKey

MBDUIJRBFHFDGU-UHFFFAOYSA-N

Compound name

3-(4-chloro-2-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	196.9
[M+Na]+	408.181298	201.1
[M-H]-	384.184804	205.6
[M+NH4]+	403.225903	209.6
[M+K]+	424.155238	195.2
[M+H-H2O]+	368.189340	187.0
[M+HCOO]-	430.190281	213.9
[M+CH3COO]-	444.205931	225.8
[M+Na-2H]-	406.166746	194.8
[M]+	385.19153142	197.9
[M]-	385.19262858	197.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.