PubChemLite - Schembl5013166 (C20H24FN3O6S)

Structural Information

Molecular Formula

SMILES

CCC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)C)CC

InChI

InChI=1S/C20H24FN3O6S/c1-4-20(5-2)19-23-15(16(25)18(27)24(19)8-9-30-20)17(26)22-11-12-6-7-13(21)10-14(12)31(3,28)29/h6-7,10,25H,4-5,8-9,11H2,1-3H3,(H,22,26)

InChIKey

CKUVWMOMSIPZMI-UHFFFAOYSA-N

Compound name

9,9-diethyl-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	454.14428	202.6
[M+Na]+	476.12622	210.7
[M-H]-	452.12972	205.6
[M+NH4]+	471.17082	210.0
[M+K]+	492.10016	207.2
[M+H-H2O]+	436.13426	193.5
[M+HCOO]-	498.13520	210.8
[M+CH3COO]-	512.15085	230.9
[M+Na-2H]-	474.11167	205.4
[M]+	453.13645	207.4
[M]-	453.13755	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14428

202.6

[M+Na]+

476.12622

210.7

[M-H]-

452.12972

205.6

[M+NH4]+

471.17082

210.0

[M+K]+

492.10016

207.2

[M+H-H2O]+

436.13426

193.5

[M+HCOO]-

498.13520

210.8

[M+CH3COO]-

512.15085

230.9

[M+Na-2H]-

474.11167

205.4

[M]+

453.13645

207.4

[M]-

453.13755

207.4

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

Schembl5013166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe