PubChemLite - Schembl13917569 (C19H20N6O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4C=NC=N4)C

InChI

InChI=1S/C19H20N6O4/c1-19(2)18-23-14(15(26)17(28)24(18)7-8-29-19)16(27)21-9-12-5-3-4-6-13(12)25-11-20-10-22-25/h3-6,10-11,26H,7-9H2,1-2H3,(H,21,27)

InChIKey

LCDYWKWSYGLPRV-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-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]+	397.16188	193.8
[M+Na]+	419.14382	202.7
[M-H]-	395.14732	198.3
[M+NH4]+	414.18842	200.2
[M+K]+	435.11776	198.2
[M+H-H2O]+	379.15186	182.1
[M+HCOO]-	441.15280	207.2
[M+CH3COO]-	455.16845	202.0
[M+Na-2H]-	417.12927	196.8
[M]+	396.15405	195.2
[M]-	396.15515	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16188

193.8

[M+Na]+

419.14382

202.7

[M-H]-

395.14732

198.3

[M+NH4]+

414.18842

200.2

[M+K]+

435.11776

198.2

[M+H-H2O]+

379.15186

182.1

[M+HCOO]-

441.15280

207.2

[M+CH3COO]-

455.16845

202.0

[M+Na-2H]-

417.12927

196.8

[M]+

396.15405

195.2

[M]-

396.15515

195.2

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

Schembl13917569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe