PubChemLite - Mioflazine (C29H30Cl2F2N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C29H30Cl2F2N4O2/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38)

InChIKey

VWXFUOAKGNJSBI-UHFFFAOYSA-N

Compound name

1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide

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]+	575.17868	234.4
[M+Na]+	597.16062	238.2
[M-H]-	573.16412	239.0
[M+NH4]+	592.20522	235.3
[M+K]+	613.13456	228.9
[M+H-H2O]+	557.16866	220.5
[M+HCOO]-	619.16960	236.8
[M+CH3COO]-	633.18525	257.7
[M+Na-2H]-	595.14607	227.4
[M]+	574.17085	232.5
[M]-	574.17195	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17868

234.4

[M+Na]+

597.16062

238.2

[M-H]-

573.16412

239.0

[M+NH4]+

592.20522

235.3

[M+K]+

613.13456

228.9

[M+H-H2O]+

557.16866

220.5

[M+HCOO]-

619.16960

236.8

[M+CH3COO]-

633.18525

257.7

[M+Na-2H]-

595.14607

227.4

[M]+

574.17085

232.5

[M]-

574.17195

232.5

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

Mioflazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe