CID 3008344

1-[3-(4-benzyl-1-piperidyl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea

Structural Information

Molecular Formula
C28H31Cl2N3O
SMILES
C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC(=CC=C3)Cl)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H31Cl2N3O/c29-24-10-12-26(13-11-24)31-28(34)33(27-9-4-8-25(30)21-27)17-5-16-32-18-14-23(15-19-32)20-22-6-2-1-3-7-22/h1-4,6-13,21,23H,5,14-20H2,(H,31,34)
InChIKey
SMOIOPOBNUVCGU-UHFFFAOYSA-N
Compound name
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

495.18442 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.19170 220.9
[M+Na]+ 518.17364 223.1
[M-H]- 494.17714 230.0
[M+NH4]+ 513.21824 226.7
[M+K]+ 534.14758 214.9
[M+H-H2O]+ 478.18168 208.5
[M+HCOO]- 540.18262 229.5
[M+CH3COO]- 554.19827 226.3
[M+Na-2H]- 516.15909 219.1
[M]+ 495.18387 220.8
[M]- 495.18497 220.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe