PubChemLite - Schembl2900227 (C23H20FN3O6S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)C2=CC=CC=C2C1N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C23H20FN3O6S/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)17-9-12-34(32,33)18-4-2-1-3-16(17)18/h1-8,17,28H,9-13H2

InChIKey

OAFPPWSQQYHCLC-UHFFFAOYSA-N

Compound name

7-(1,1-dioxo-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]+	486.11296	211.9
[M+Na]+	508.09490	222.4
[M-H]-	484.09840	216.8
[M+NH4]+	503.13950	218.5
[M+K]+	524.06884	215.2
[M+H-H2O]+	468.10294	199.6
[M+HCOO]-	530.10388	218.0
[M+CH3COO]-	544.11953	218.7
[M+Na-2H]-	506.08035	212.8
[M]+	485.10513	213.2
[M]-	485.10623	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.11296

211.9

[M+Na]+

508.09490

222.4

[M-H]-

484.09840

216.8

[M+NH4]+

503.13950

218.5

[M+K]+

524.06884

215.2

[M+H-H2O]+

468.10294

199.6

[M+HCOO]-

530.10388

218.0

[M+CH3COO]-

544.11953

218.7

[M+Na-2H]-

506.08035

212.8

[M]+

485.10513

213.2

[M]-

485.10623

213.2

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

Schembl2900227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe