PubChemLite - Schembl13917344 (C19H19FN6O4)

Structural Information

Molecular Formula

SMILES

CCC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC=N4

InChI

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

InChIKey

BGXSWIUOFXTHIS-UHFFFAOYSA-N

Compound name

9-ethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[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	198.9
[M+Na]+	437.13439	207.6
[M-H]-	413.13789	202.0
[M+NH4]+	432.17899	202.6
[M+K]+	453.10833	202.0
[M+H-H2O]+	397.14243	186.1
[M+HCOO]-	459.14337	211.0
[M+CH3COO]-	473.15902	206.2
[M+Na-2H]-	435.11984	199.1
[M]+	414.14462	199.3
[M]-	414.14572	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.15245

198.9

[M+Na]+

437.13439

207.6

[M-H]-

413.13789

202.0

[M+NH4]+

432.17899

202.6

[M+K]+

453.10833

202.0

[M+H-H2O]+

397.14243

186.1

[M+HCOO]-

459.14337

211.0

[M+CH3COO]-

473.15902

206.2

[M+Na-2H]-

435.11984

199.1

[M]+

414.14462

199.3

[M]-

414.14572

199.3

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

Schembl13917344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe