PubChemLite - Bis(4-fluorophenyl)[?]one (C23H18F2N4OS)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(N3C4=NNC(C4SC3=N2)C5=CC=C(C=C5)F)C6=CC=C(C=C6)F)C(=O)C1

InChI

InChI=1S/C23H18F2N4OS/c24-14-8-4-12(5-9-14)19-21-22(28-27-19)29-20(13-6-10-15(25)11-7-13)18-16(26-23(29)31-21)2-1-3-17(18)30/h4-11,19-21,27H,1-3H2

InChIKey

SYTALVQKSTVSBY-UHFFFAOYSA-N

Compound name

9,14-bis(4-fluorophenyl)-16-thia-2,10,12,13-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),11-trien-7-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]+	437.12422	201.1
[M+Na]+	459.10616	211.7
[M-H]-	435.10966	205.2
[M+NH4]+	454.15076	212.0
[M+K]+	475.08010	202.1
[M+H-H2O]+	419.11420	190.5
[M+HCOO]-	481.11514	206.1
[M+CH3COO]-	495.13079	208.5
[M+Na-2H]-	457.09161	196.2
[M]+	436.11639	198.3
[M]-	436.11749	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12422

201.1

[M+Na]+

459.10616

211.7

[M-H]-

435.10966

205.2

[M+NH4]+

454.15076

212.0

[M+K]+

475.08010

202.1

[M+H-H2O]+

419.11420

190.5

[M+HCOO]-

481.11514

206.1

[M+CH3COO]-

495.13079

208.5

[M+Na-2H]-

457.09161

196.2

[M]+

436.11639

198.3

[M]-

436.11749

198.3

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

Bis(4-fluorophenyl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe