PubChemLite - Schembl13917235 (C21H22FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C#CCS(=O)(=O)C)C

InChI

InChI=1S/C21H22FN3O6S/c1-21(2)20-24-16(17(26)19(28)25(20)8-9-31-21)18(27)23-12-14-6-7-15(22)11-13(14)5-4-10-32(3,29)30/h6-7,11,26H,8-10,12H2,1-3H3,(H,23,27)

InChIKey

FYAMQUZQNHUDIW-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-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]+	464.12862	210.6
[M+Na]+	486.11056	220.8
[M-H]-	462.11406	211.3
[M+NH4]+	481.15516	216.4
[M+K]+	502.08450	215.1
[M+H-H2O]+	446.11860	195.7
[M+HCOO]-	508.11954	213.7
[M+CH3COO]-	522.13519	233.7
[M+Na-2H]-	484.09601	210.8
[M]+	463.12079	208.5
[M]-	463.12189	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12862

210.6

[M+Na]+

486.11056

220.8

[M-H]-

462.11406

211.3

[M+NH4]+

481.15516

216.4

[M+K]+

502.08450

215.1

[M+H-H2O]+

446.11860

195.7

[M+HCOO]-

508.11954

213.7

[M+CH3COO]-

522.13519

233.7

[M+Na-2H]-

484.09601

210.8

[M]+

463.12079

208.5

[M]-

463.12189

208.5

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

Schembl13917235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe