PubChemLite - (4-fluorophenyl)-oxo-[?]dione (C17H13FN4O3S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(N3C4=C(C(=O)NS(=O)N4)SC3=N2)C5=CC=C(C=C5)F)C(=O)C1

InChI

InChI=1S/C17H13FN4O3S2/c18-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)23)19-17-22(13)15-14(26-17)16(24)21-27(25)20-15/h4-7,13,20H,1-3H2,(H,21,24)

InChIKey

QOHDZTFSALOCJH-UHFFFAOYSA-N

Compound name

9-(4-fluorophenyl)-13-oxo-13lambda4,17-dithia-2,10,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16)-triene-7,15-dione

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]+	405.04860	185.2
[M+Na]+	427.03054	195.6
[M-H]-	403.03404	184.8
[M+NH4]+	422.07514	195.3
[M+K]+	443.00448	186.7
[M+H-H2O]+	387.03858	178.3
[M+HCOO]-	449.03952	183.9
[M+CH3COO]-	463.05517	192.2
[M+Na-2H]-	425.01599	184.4
[M]+	404.04077	182.7
[M]-	404.04187	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.04860

185.2

[M+Na]+

427.03054

195.6

[M-H]-

403.03404

184.8

[M+NH4]+

422.07514

195.3

[M+K]+

443.00448

186.7

[M+H-H2O]+

387.03858

178.3

[M+HCOO]-

449.03952

183.9

[M+CH3COO]-

463.05517

192.2

[M+Na-2H]-

425.01599

184.4

[M]+

404.04077

182.7

[M]-

404.04187

182.7

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

(4-fluorophenyl)-oxo-[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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