CID 299755

1-(4-cyclohexylmethylcyclohexyl)-3-(m-tolyl)urea

Structural Information

Molecular Formula

C₂₁H₃₂N₂O

SMILES

CC1=CC(=CC=C1)NC(=O)NC2CCC(CC2)CC3CCCCC3

InChI

InChI=1S/C21H32N2O/c1-16-6-5-9-20(14-16)23-21(24)22-19-12-10-18(11-13-19)15-17-7-3-2-4-8-17/h5-6,9,14,17-19H,2-4,7-8,10-13,15H2,1H3,(H2,22,23,24)

InChIKey

KEPFKNDJHUYRKY-UHFFFAOYSA-N

Compound name

1-[4-(cyclohexylmethyl)cyclohexyl]-3-(3-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.25146 Da
Monoisotopic Mass: 6.1
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]+	329.258736	181.8
[M+Na]+	351.240678	180.6
[M-H]-	327.244184	188.6
[M+NH4]+	346.285283	194.0
[M+K]+	367.214618	176.1
[M+H-H2O]+	311.248720	172.1
[M+HCOO]-	373.249661	197.9
[M+CH3COO]-	387.265311	214.1
[M+Na-2H]-	349.226126	180.8
[M]+	328.25091142	171.3
[M]-	328.25200858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.