PubChemLite - Schembl13917387 (C19H19FN6O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4N=CC=N4)C

InChI

InChI=1S/C19H19FN6O4/c1-19(2)18-24-14(15(27)17(29)25(18)7-8-30-19)16(28)21-10-11-3-4-12(20)9-13(11)26-22-5-6-23-26/h3-6,9,27H,7-8,10H2,1-2H3,(H,21,28)

InChIKey

RESCQNFGTOIEAX-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(triazol-2-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]+	415.15245	197.7
[M+Na]+	437.13439	207.6
[M-H]-	413.13789	201.3
[M+NH4]+	432.17899	203.6
[M+K]+	453.10833	202.5
[M+H-H2O]+	397.14243	185.4
[M+HCOO]-	459.14337	210.0
[M+CH3COO]-	473.15902	205.6
[M+Na-2H]-	435.11984	199.3
[M]+	414.14462	198.6
[M]-	414.14572	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.15245

197.7

[M+Na]+

437.13439

207.6

[M-H]-

413.13789

201.3

[M+NH4]+

432.17899

203.6

[M+K]+

453.10833

202.5

[M+H-H2O]+

397.14243

185.4

[M+HCOO]-

459.14337

210.0

[M+CH3COO]-

473.15902

205.6

[M+Na-2H]-

435.11984

199.3

[M]+

414.14462

198.6

[M]-

414.14572

198.6

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

Schembl13917387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe