PubChemLite - Schembl13917616 (C20H21N5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=CC=C3)N4C=CC=N4)C

InChI

InChI=1S/C20H21N5O4/c1-20(2)19-23-15(16(26)18(28)24(19)9-10-29-20)17(27)21-12-13-5-3-6-14(11-13)25-8-4-7-22-25/h3-8,11,26H,9-10,12H2,1-2H3,(H,21,27)

InChIKey

ONPUJFCGSOUQBK-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[(3-pyrazol-1-ylphenyl)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]+	396.16664	193.7
[M+Na]+	418.14858	202.2
[M-H]-	394.15208	199.3
[M+NH4]+	413.19318	201.5
[M+K]+	434.12252	197.8
[M+H-H2O]+	378.15662	182.5
[M+HCOO]-	440.15756	208.1
[M+CH3COO]-	454.17321	202.2
[M+Na-2H]-	416.13403	196.2
[M]+	395.15881	194.9
[M]-	395.15991	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.16664

193.7

[M+Na]+

418.14858

202.2

[M-H]-

394.15208

199.3

[M+NH4]+

413.19318

201.5

[M+K]+

434.12252

197.8

[M+H-H2O]+

378.15662

182.5

[M+HCOO]-

440.15756

208.1

[M+CH3COO]-

454.17321

202.2

[M+Na-2H]-

416.13403

196.2

[M]+

395.15881

194.9

[M]-

395.15991

194.9

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

Schembl13917616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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