PubChemLite - 1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea (C29H31F4N3O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=C(C=C2)F)CCCN(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C29H31F4N3O/c30-25-11-7-22(8-12-25)21-23-15-19-35(20-16-23)17-4-18-36(27-5-2-1-3-6-27)28(37)34-26-13-9-24(10-14-26)29(31,32)33/h1-3,5-14,23H,4,15-21H2,(H,34,37)

InChIKey

HMNMWYWIIAVREF-UHFFFAOYSA-N

Compound name

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	514.24758	225.4
[M+Na]+	536.22952	226.6
[M-H]-	512.23302	230.2
[M+NH4]+	531.27412	228.7
[M+K]+	552.20346	219.1
[M+H-H2O]+	496.23756	208.6
[M+HCOO]-	558.23850	237.1
[M+CH3COO]-	572.25415	249.5
[M+Na-2H]-	534.21497	222.8
[M]+	513.23975	216.5
[M]-	513.24085	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.24758

225.4

[M+Na]+

536.22952

226.6

[M-H]-

512.23302

230.2

[M+NH4]+

531.27412

228.7

[M+K]+

552.20346

219.1

[M+H-H2O]+

496.23756

208.6

[M+HCOO]-

558.23850

237.1

[M+CH3COO]-

572.25415

249.5

[M+Na-2H]-

534.21497

222.8

[M]+

513.23975

216.5

[M]-

513.24085

216.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe