PubChemLite - Schembl2898067 (C23H20FN3O4S)

Structural Information

Molecular Formula

SMILES

C1CSC2=CC=CC=C2C1N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C23H20FN3O4S/c24-15-7-5-14(6-8-15)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)17-9-12-32-18-4-2-1-3-16(17)18/h1-8,17,28H,9-13H2

InChIKey

WZYPMSRVWNVGFM-UHFFFAOYSA-N

Compound name

7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	454.12312	206.8
[M+Na]+	476.10506	215.9
[M-H]-	452.10856	211.2
[M+NH4]+	471.14966	212.9
[M+K]+	492.07900	207.5
[M+H-H2O]+	436.11310	194.5
[M+HCOO]-	498.11404	212.5
[M+CH3COO]-	512.12969	213.4
[M+Na-2H]-	474.09051	206.3
[M]+	453.11529	205.7
[M]-	453.11639	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.12312

206.8

[M+Na]+

476.10506

215.9

[M-H]-

452.10856

211.2

[M+NH4]+

471.14966

212.9

[M+K]+

492.07900

207.5

[M+H-H2O]+

436.11310

194.5

[M+HCOO]-

498.11404

212.5

[M+CH3COO]-

512.12969

213.4

[M+Na-2H]-

474.09051

206.3

[M]+

453.11529

205.7

[M]-

453.11639

205.7

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

Schembl2898067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe