PubChemLite - Schembl5011864 (C20H20FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C4=CC=NN4)C

InChI

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

InChIKey

ZAQPIFMYOBOZNA-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(1H-pyrazol-5-yl)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]+	414.15721	197.7
[M+Na]+	436.13915	206.7
[M-H]-	412.14265	201.1
[M+NH4]+	431.18375	204.4
[M+K]+	452.11309	201.1
[M+H-H2O]+	396.14719	186.2
[M+HCOO]-	458.14813	209.6
[M+CH3COO]-	472.16378	205.4
[M+Na-2H]-	434.12460	198.6
[M]+	413.14938	196.8
[M]-	413.15048	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15721

197.7

[M+Na]+

436.13915

206.7

[M-H]-

412.14265

201.1

[M+NH4]+

431.18375

204.4

[M+K]+

452.11309

201.1

[M+H-H2O]+

396.14719

186.2

[M+HCOO]-

458.14813

209.6

[M+CH3COO]-

472.16378

205.4

[M+Na-2H]-

434.12460

198.6

[M]+

413.14938

196.8

[M]-

413.15048

196.8

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

Schembl5011864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe