PubChemLite - Schembl13917384 (C20H20FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=CN=C4)C

InChI

InChI=1S/C20H20FN5O4/c1-20(2)19-24-15(16(27)18(29)26(19)7-8-30-20)17(28)23-10-12-3-4-13(21)9-14(12)25-6-5-22-11-25/h3-6,9,11,27H,7-8,10H2,1-2H3,(H,23,28)

InChIKey

MWAIOJWFPZACHI-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-imidazol-1-ylphenyl)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]+	414.15721	197.5
[M+Na]+	436.13915	206.9
[M-H]-	412.14265	202.1
[M+NH4]+	431.18375	204.8
[M+K]+	452.11309	202.0
[M+H-H2O]+	396.14719	185.6
[M+HCOO]-	458.14813	210.8
[M+CH3COO]-	472.16378	205.8
[M+Na-2H]-	434.12460	198.7
[M]+	413.14938	198.3
[M]-	413.15048	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15721

197.5

[M+Na]+

436.13915

206.9

[M-H]-

412.14265

202.1

[M+NH4]+

431.18375

204.8

[M+K]+

452.11309

202.0

[M+H-H2O]+

396.14719

185.6

[M+HCOO]-

458.14813

210.8

[M+CH3COO]-

472.16378

205.8

[M+Na-2H]-

434.12460

198.7

[M]+

413.14938

198.3

[M]-

413.15048

198.3

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

Schembl13917384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe