CID 989457

1,1'-(4-methyl-1,3-phenylene)bis(3-cyclohexylurea)

Structural Information

Molecular Formula
C21H32N4O2
SMILES
CC1=C(C=C(C=C1)NC(=O)NC2CCCCC2)NC(=O)NC3CCCCC3
InChI
InChI=1S/C21H32N4O2/c1-15-12-13-18(24-20(26)22-16-8-4-2-5-9-16)14-19(15)25-21(27)23-17-10-6-3-7-11-17/h12-14,16-17H,2-11H2,1H3,(H2,22,24,26)(H2,23,25,27)
InChIKey
HPXDPGYXBPZJPD-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[3-(cyclohexylcarbamoylamino)-4-methylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.25253 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.259806 187.8
[M+Na]+ 395.241748 185.1
[M-H]- 371.245254 194.6
[M+NH4]+ 390.286353 197.4
[M+K]+ 411.215688 181.7
[M+H-H2O]+ 355.249790 177.7
[M+HCOO]- 417.250731 205.4
[M+CH3COO]- 431.266381 225.9
[M+Na-2H]- 393.227196 187.4
[M]+ 372.25198142 176.3
[M]- 372.25307858 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.