PubChemLite - 1,3,8-triazaspiro(4,5)decan-4-one, 8-(4,4-bis(4-fluorophenyl)cyclohexyl)-1-(4-chlorophenyl)- (C31H32ClF2N3O)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1N2CCC3(CC2)C(=O)NCN3C4=CC=C(C=C4)Cl)(C5=CC=C(C=C5)F)C6=CC=C(C=C6)F

InChI

InChI=1S/C31H32ClF2N3O/c32-24-5-11-28(12-6-24)37-21-35-29(38)31(37)17-19-36(20-18-31)27-13-15-30(16-14-27,22-1-7-25(33)8-2-22)23-3-9-26(34)10-4-23/h1-12,27H,13-21H2,(H,35,38)

InChIKey

PVADHCQRQHNITG-UHFFFAOYSA-N

Compound name

8-[4,4-bis(4-fluorophenyl)cyclohexyl]-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

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]+	536.22748	234.5
[M+Na]+	558.20942	239.3
[M-H]-	534.21292	242.1
[M+NH4]+	553.25402	240.1
[M+K]+	574.18336	228.1
[M+H-H2O]+	518.21746	216.5
[M+HCOO]-	580.21840	235.2
[M+CH3COO]-	594.23405	237.6
[M+Na-2H]-	556.19487	226.6
[M]+	535.21965	222.8
[M]-	535.22075	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.22748

234.5

[M+Na]+

558.20942

239.3

[M-H]-

534.21292

242.1

[M+NH4]+

553.25402

240.1

[M+K]+

574.18336

228.1

[M+H-H2O]+

518.21746

216.5

[M+HCOO]-

580.21840

235.2

[M+CH3COO]-

594.23405

237.6

[M+Na-2H]-

556.19487

226.6

[M]+

535.21965

222.8

[M]-

535.22075

222.8

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

1,3,8-triazaspiro(4,5)decan-4-one, 8-(4,4-bis(4-fluorophenyl)cyclohexyl)-1-(4-chlorophenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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