PubChemLite - 333795-27-0 (C28H29Cl3FN3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29Cl3FN3O/c29-22-4-8-24(9-5-22)33-28(36)35(25-10-11-26(30)27(31)19-25)15-1-14-34-16-12-21(13-17-34)18-20-2-6-23(32)7-3-20/h2-11,19,21H,1,12-18H2,(H,33,36)

InChIKey

CQHOVTLCKNXJGF-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]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]+	548.14333	228.7
[M+Na]+	570.12527	232.8
[M-H]-	546.12877	235.6
[M+NH4]+	565.16987	233.3
[M+K]+	586.09921	224.1
[M+H-H2O]+	530.13331	216.2
[M+HCOO]-	592.13425	231.0
[M+CH3COO]-	606.14990	233.1
[M+Na-2H]-	568.11072	224.0
[M]+	547.13550	229.5
[M]-	547.13660	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.14333

228.7

[M+Na]+

570.12527

232.8

[M-H]-

546.12877

235.6

[M+NH4]+

565.16987

233.3

[M+K]+

586.09921

224.1

[M+H-H2O]+

530.13331

216.2

[M+HCOO]-

592.13425

231.0

[M+CH3COO]-

606.14990

233.1

[M+Na-2H]-

568.11072

224.0

[M]+

547.13550

229.5

[M]-

547.13660

229.5

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

333795-27-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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