PubChemLite - Flubenzimine (C17H10F6N4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=C2N(/C(=N/C(F)(F)F)/C(=N/C(F)(F)F)/S2)C3=CC=CC=C3

InChI

InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H/b24-15?,25-13+,26-14-

InChIKey

IZFZCMFMJKDHJZ-QYJGRCFESA-N

Compound name

2-N,3-diphenyl-4-N,5-N-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine

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]+	417.06032	187.2
[M+Na]+	439.04226	191.4
[M+NH4]+	434.08686	189.3
[M+K]+	455.01620	186.4
[M-H]-	415.04576	184.4
[M+Na-2H]-	437.02771	190.3
[M]+	416.05249	186.8
[M]-	416.05359	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.06032

187.2

[M+Na]+

439.04226

191.4

[M+NH4]+

434.08686

189.3

[M+K]+

455.01620

186.4

[M-H]-

415.04576

184.4

[M+Na-2H]-

437.02771

190.3

[M]+

416.05249

186.8

[M]-

416.05359

186.8

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

Flubenzimine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe