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]+ 281.141526 165.8
[M+Na]+ 303.123468 169.0
[M-H]- 279.126974 170.8
[M+NH4]+ 298.168073 183.2
[M+K]+ 319.097408 164.2
[M+H-H2O]+ 263.131510 159.0
[M+HCOO]- 325.132451 182.5
[M+CH3COO]- 339.148101 199.9
[M+Na-2H]- 301.108916 170.3
[M]+ 280.13370142 161.9
[M]- 280.13479858 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.