CID 3008330

Schembl3031451

Structural Information

Molecular Formula
C28H31ClFN3O
SMILES
C1CN(CCC1CC2=CC=C(C=C2)F)CCCN(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H31ClFN3O/c29-24-9-13-26(14-10-24)31-28(34)33(27-5-2-1-3-6-27)18-4-17-32-19-15-23(16-20-32)21-22-7-11-25(30)12-8-22/h1-3,5-14,23H,4,15-21H2,(H,31,34)
InChIKey
GTUWGZZJMFHKQO-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

479.21396 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.22124 218.3
[M+Na]+ 502.20318 220.0
[M-H]- 478.20668 226.8
[M+NH4]+ 497.24778 224.0
[M+K]+ 518.17712 212.1
[M+H-H2O]+ 462.21122 204.4
[M+HCOO]- 524.21216 230.8
[M+CH3COO]- 538.22781 223.8
[M+Na-2H]- 500.18863 216.6
[M]+ 479.21341 215.4
[M]- 479.21451 215.4
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