PubChemLite - 1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-3-(4-methylsulfanylphenyl)-1-phenyl-urea (C29H34FN3OS)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)NC(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C29H34FN3OS/c1-35-28-14-12-26(13-15-28)31-29(34)33(27-6-3-2-4-7-27)19-5-18-32-20-16-24(17-21-32)22-23-8-10-25(30)11-9-23/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34)

InChIKey

MLDGFYYKVUYLJK-UHFFFAOYSA-N

Compound name

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfanylphenyl)-1-phenylurea

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]+	492.24794	219.1
[M+Na]+	514.22988	220.0
[M-H]-	490.23338	227.6
[M+NH4]+	509.27448	224.1
[M+K]+	530.20382	212.5
[M+H-H2O]+	474.23792	205.5
[M+HCOO]-	536.23886	231.1
[M+CH3COO]-	550.25451	224.1
[M+Na-2H]-	512.21533	216.3
[M]+	491.24011	216.3
[M]-	491.24121	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.24794

219.1

[M+Na]+

514.22988

220.0

[M-H]-

490.23338

227.6

[M+NH4]+

509.27448

224.1

[M+K]+

530.20382

212.5

[M+H-H2O]+

474.23792

205.5

[M+HCOO]-

536.23886

231.1

[M+CH3COO]-

550.25451

224.1

[M+Na-2H]-

512.21533

216.3

[M]+

491.24011

216.3

[M]-

491.24121

216.3

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]-3-(4-methylsulfanylphenyl)-1-phenyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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