PubChemLite - Schembl13917648 (C19H23FN3O7P)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)P(=O)(OC)OC)C

InChI

InChI=1S/C19H23FN3O7P/c1-19(2)18-22-14(15(24)17(26)23(18)7-8-30-19)16(25)21-10-11-5-6-12(20)9-13(11)31(27,28-3)29-4/h5-6,9,24H,7-8,10H2,1-4H3,(H,21,25)

InChIKey

MENZFRBTQXJKDK-UHFFFAOYSA-N

Compound name

N-[(2-dimethoxyphosphoryl-4-fluorophenyl)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]+	456.13304	204.1
[M+Na]+	478.11498	211.5
[M-H]-	454.11848	206.4
[M+NH4]+	473.15958	211.2
[M+K]+	494.08892	211.0
[M+H-H2O]+	438.12302	191.6
[M+HCOO]-	500.12396	222.2
[M+CH3COO]-	514.13961	234.2
[M+Na-2H]-	476.10043	205.3
[M]+	455.12521	208.8
[M]-	455.12631	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13304

204.1

[M+Na]+

478.11498

211.5

[M-H]-

454.11848

206.4

[M+NH4]+

473.15958

211.2

[M+K]+

494.08892

211.0

[M+H-H2O]+

438.12302

191.6

[M+HCOO]-

500.12396

222.2

[M+CH3COO]-

514.13961

234.2

[M+Na-2H]-

476.10043

205.3

[M]+

455.12521

208.8

[M]-

455.12631

208.8

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

Schembl13917648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe