CID 96996

1-(2-chloroethyl)-3-(1-phenylcyclohexyl)urea

Structural Information

Molecular Formula
C15H21ClN2O
SMILES
C1CCC(CC1)(C2=CC=CC=C2)NC(=O)NCCCl
InChI
InChI=1S/C15H21ClN2O/c16-11-12-17-14(19)18-15(9-5-2-6-10-15)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,17,18,19)
InChIKey
UMHWXFAYDQMFBR-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(1-phenylcyclohexyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13425 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14153 165.8
[M+Na]+ 303.12347 169.0
[M-H]- 279.12697 170.8
[M+NH4]+ 298.16807 183.2
[M+K]+ 319.09741 164.2
[M+H-H2O]+ 263.13151 159.0
[M+HCOO]- 325.13245 182.5
[M+CH3COO]- 339.14810 199.9
[M+Na-2H]- 301.10892 170.3
[M]+ 280.13370 161.9
[M]- 280.13480 161.9
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.