CID 3008329

Schembl3036075

Structural Information

Molecular Formula
C28H32ClN3O
SMILES
C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H32ClN3O/c29-25-12-14-26(15-13-25)30-28(33)32(27-10-5-2-6-11-27)19-7-18-31-20-16-24(17-21-31)22-23-8-3-1-4-9-23/h1-6,8-15,24H,7,16-22H2,(H,30,33)
InChIKey
SZSLHHADHSCODV-UHFFFAOYSA-N
Compound name
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

461.2234 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.23068 214.4
[M+Na]+ 484.21262 215.1
[M-H]- 460.21612 224.0
[M+NH4]+ 479.25722 220.6
[M+K]+ 500.18656 207.7
[M+H-H2O]+ 444.22066 201.4
[M+HCOO]- 506.22160 228.0
[M+CH3COO]- 520.23725 220.2
[M+Na-2H]- 482.19807 214.2
[M]+ 461.22285 212.1
[M]- 461.22395 212.1
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