PubChemLite - 1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-3-(4-methylsulfonylphenyl)-1-phenyl-urea (C29H34FN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H34FN3O3S/c1-37(35,36)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

AMQDRIQYZHLWJV-UHFFFAOYSA-N

Compound name

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(4-methylsulfonylphenyl)-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]+	524.23775	225.1
[M+Na]+	546.21969	226.2
[M-H]-	522.22319	233.9
[M+NH4]+	541.26429	228.6
[M+K]+	562.19363	219.9
[M+H-H2O]+	506.22773	211.8
[M+HCOO]-	568.22867	236.2
[M+CH3COO]-	582.24432	248.7
[M+Na-2H]-	544.20514	223.9
[M]+	523.22992	223.1
[M]-	523.23102	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.23775

225.1

[M+Na]+

546.21969

226.2

[M-H]-

522.22319

233.9

[M+NH4]+

541.26429

228.6

[M+K]+

562.19363

219.9

[M+H-H2O]+

506.22773

211.8

[M+HCOO]-

568.22867

236.2

[M+CH3COO]-

582.24432

248.7

[M+Na-2H]-

544.20514

223.9

[M]+

523.22992

223.1

[M]-

523.23102

223.1

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-methylsulfonylphenyl)-1-phenyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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